CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
25,244,316 | UDP-alpha-D-galactofuranose(2-) is a UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate base of an UDP-alpha-D-galactofuranose. | 1.1220357 14.683107 2.8482776 -0.24512786 1.4851665 -21.462688 0.30418193 6.988519 11.92429 2.7237406 4.6968026 -7.922341 -7.6866045 12.208942 2.3262033 -4.041221 3.5788417 -2.2117367 -25.354048 12.434037 -11.423712 -14.0017605 -12.7726555 -6.020641 -10.521659 2.136835 -0.20823233 8.564285 -1.9004673 -8.965821 0.205652... |
46,931,111 | 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D... | -2.4162018 4.8512564 0.6176249 -0.83459187 -0.8987248 -17.924255 -0.041816924 2.236835 9.459622 5.6156955 2.311527 -4.5956726 -6.290425 4.91817 5.5193043 -4.7248273 2.1511977 -6.8616004 -18.530972 10.117919 -8.146613 -14.374783 -9.021316 -5.5745564 -5.726676 0.7939221 3.2894511 6.2023954 -1.5488564 -6.073175 -0.1910760... |
743 | Glutaric acid is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a conjugate acid of a glutarate(1-) and a glutarate. | -0.45798618 1.5937392 -0.97944957 -1.8013673 -1.047049 -2.7594686 0.10395634 1.9398652 -0.8634601 0.8261346 0.065829135 -2.6128128 0.044763565 -0.7234365 -0.5508002 -2.0852473 1.4973645 0.08164382 -3.2699642 1.5141386 -1.2357903 -2.2255852 -0.6823597 -3.4186244 -0.51494426 1.1649424 0.92718047 2.0266256 -1.8114111 -3.0... |
6,151,363 | All-trans-4-oxoretinal is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal. | 6.151383 5.9443207 -0.70836955 -5.2581706 -7.0433893 -4.5643396 -7.6242323 0.62379616 -4.836242 7.292254 14.609349 -6.7836194 7.0994678 9.865217 4.274933 -6.1657085 10.202276 -0.08905637 -10.813653 3.288501 0.11988409 -7.1193647 -3.652464 -5.2936325 -7.8129125 0.25829035 6.3338714 15.916761 -3.0212245 -8.490568 -1.4895... |
7,344 | Ethyl 2-hydroxypropanoate is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid. | 0.63974434 2.3890376 0.39253137 -1.8447218 -1.668041 -2.231215 -1.2712305 0.11038741 -0.63695145 0.6359731 2.6108625 -2.1515033 0.94164217 0.3994849 -0.736737 -0.5408588 0.07295523 -0.31635404 -3.5703726 1.6131735 -1.574259 -1.2320746 -0.25055313 -1.8438607 -2.12573 -1.110271 0.16469234 2.306091 -1.3435555 -2.0784369 0... |
170,780 | Alstonine(1+) is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine. | -0.4909134 6.8934507 -3.603147 -1.3483126 -0.36165723 -8.007441 -7.1447806 0.25915843 -0.7244002 2.7340734 3.023596 -3.8832972 -0.1077659 11.983971 4.9484863 -2.5079563 5.893081 0.22796828 -10.57739 7.466545 -5.0371404 -4.656615 -3.6785986 -5.184748 -3.4718099 -0.7870537 -1.9343286 8.13617 -0.73942804 -5.237932 -1.3264... |
9,815,282 | 4-hydroxyindole-3-carbaldehyde is a heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde. | -2.038106 3.538639 -1.6047406 0.001420083 1.2825575 -4.5546265 -3.2553015 1.5604751 -2.1455588 0.87611675 3.3911176 -2.711558 2.31606 5.814519 3.625865 -0.5413978 3.3764408 1.7893349 -6.4423327 3.439426 -2.297453 -1.7745878 0.17024663 -3.0220475 -0.65552115 -1.4869349 0.10183119 4.852047 -2.0784311 -1.8122231 -1.820205... |
46,878,502 | Oxidised coenzyme F420-(gamma-Glu)n polyanion is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazaribofla... | 0.008175626 15.662319 0.932412 -8.908676 -4.1307635 -17.157135 -7.3877625 9.35515 -0.40275317 2.5482707 12.940326 -15.645067 -1.864066 12.419011 -0.17546551 -6.311004 -0.8755781 0.37445316 -20.494762 8.163157 -17.288492 -12.0003195 -7.2554975 -12.451969 -7.6817374 3.6715786 2.6378384 10.837091 -6.100403 -13.992758 -2.4... |
25,245,416 | 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-) is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate. | 10.583768 16.156107 5.805324 -2.334301 0.47190368 -20.48687 1.2269411 11.16999 8.7766695 7.131151 11.4844 -4.982936 -8.565667 7.911627 1.320542 -7.3865 1.2442834 -1.9918861 -16.93996 10.612385 -16.56851 -14.444304 -14.945925 -3.5413196 -14.563846 2.800278 0.38121325 6.263458 -4.3585653 -5.0998216 -4.376545 -2.2861333 0... |
136,093,829 | 8-oxo-dGDP(3-) is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP. | 4.626992 12.02529 -0.65304035 0.98881054 1.2298071 -12.233138 -0.43701175 9.424863 9.233493 3.1269274 6.360405 -7.4285674 -2.393615 12.021436 1.3105383 -3.6384814 3.2146585 0.8153137 -18.247768 7.492072 -9.549685 -9.766729 -9.932636 -4.741418 -9.202986 -0.22408396 -1.3852295 8.152564 -2.0706606 -6.3855834 -1.7390745 -0... |
54,718,175 | O-orsellinate is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid. | -0.26977688 2.0728118 -1.8516495 -2.6960769 -1.0794926 -4.077361 -2.354109 2.2009249 0.10580608 0.7316897 3.408818 -5.122234 0.7968666 5.0123954 2.7677999 -0.8870985 2.6935036 -1.0007554 -5.903646 2.6129782 -1.4919778 -4.751384 0.5377756 -3.6979005 0.5801799 -0.19271535 0.32741645 3.1584625 -1.8463359 -2.971384 -0.4262... |
25,201,920 | Alpha-D-Galp-(1->3)-alpha-D-GalpNAc is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc. | -3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.81... |
27,210,083 | 1-(butan-2-ylidene)-2-[4-(4-chlorophenyl)thiazol-2-yl]hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-th... | -0.08057231 5.139863 -4.4483166 -3.429155 0.9679801 -2.3479497 -5.929354 1.5631392 -5.206184 2.969574 4.313425 -4.937964 1.865838 5.2207046 1.8537673 -2.3730712 0.59989643 -0.14793444 -6.9704256 3.3328063 -2.9880278 -1.7009656 -0.11216222 -5.1879416 -1.3859227 -0.47465727 -1.4477541 4.733371 -1.6070894 -4.2244697 -1.27... |
71,627,222 | (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA... | 10.926422 25.17538 7.7257085 -12.273338 5.4461117 -26.603003 -9.336963 16.295076 -3.6540873 19.212294 27.39978 -17.969189 2.024691 8.399121 7.145001 -13.631769 8.581703 5.3648796 -38.760536 12.717819 -21.17467 -17.8516 -16.913568 -23.234982 -20.695642 12.988851 5.307815 25.673529 -11.913219 -19.106041 -0.7597734 -7.497... |
68,360,929 | 4-O-dimethylallyl-L-tyrosine is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion. | -1.0454077 3.3507068 -2.125918 -4.6150713 -0.31350023 -4.8243527 -3.2894635 3.0985453 -3.4056973 2.4346137 5.2575464 -5.861586 1.960071 3.6398692 1.7426147 -2.3495777 0.29978392 -0.048068896 -9.146859 1.3795648 -3.0028603 -3.5619292 -2.0827084 -6.5396194 -0.9564228 -0.75116944 0.15197265 6.5881314 -3.184064 -3.8861396 ... |
5,281,266 | Cassaidine is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an ... | 3.8229997 5.5276337 -2.525787 -1.8211633 -3.1962366 -5.6750903 -3.8177705 0.07444326 0.68711317 8.391823 7.258068 -6.4742546 -2.2575297 10.6800995 3.8333766 0.5304395 12.275124 -2.6142416 -13.473952 6.1702194 -4.604026 -10.686902 -5.8098426 -3.9960485 -7.932443 3.9345315 0.8150511 14.167546 1.0254697 -8.44784 2.8084319... |
31,257 | Sulfoacetic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has a role as an Escherichia coli metabolite. It derives from an acetic acid. It is a conjugate acid of a sulfonatoacetate. | -1.1970593 0.74745166 -1.0937577 -0.45964664 -0.033506766 -4.099846 -0.12907112 1.3299848 -0.2645128 1.4029619 1.8612086 -2.7032633 -1.2737677 0.5017024 1.3246188 -2.2464654 -0.012161411 -0.8269337 -4.0582 2.6187954 -2.9044776 -1.9380052 -0.59639096 -2.115734 -0.08878638 -0.13915074 0.27197313 1.3638825 -2.8749528 -1.8... |
70,679,237 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-gluc... | -12.463124 31.652515 16.239485 -5.507049 -1.3153303 -83.090004 9.3448 -1.229569 47.618763 18.794214 1.7841252 -20.576015 -37.60915 21.58774 19.765373 -10.58505 22.555132 -36.042866 -98.0794 48.567593 -24.96917 -67.23351 -48.60836 -22.813217 -35.59483 10.204626 15.141799 28.10083 5.7809567 -28.551224 11.49278 -12.741489... |
91,972,300 | (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metab... | 10.015909 11.135011 4.162355 -22.395575 10.351416 -12.443373 -9.204426 21.604937 -19.8744 12.082706 15.31622 -35.683582 0.15414762 -10.242602 -8.850677 -10.364021 -8.712529 20.291174 -29.604826 -4.4199924 -20.605227 -14.077629 -3.0194213 -47.893066 -8.901366 36.738 1.2326229 31.397669 -18.914467 -17.369463 6.427369 -16... |
5,283,820 | Hyodeoxycholic acid is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-... | 6.4228187 5.6569247 -1.6054156 -3.429768 -4.4412456 -7.688388 -4.2681093 0.38934827 2.0595276 9.296949 5.735648 -7.8496013 -2.1539958 9.504089 1.0971744 1.1794685 9.860154 -3.413255 -11.366679 6.9448028 -8.345325 -9.601378 -8.974363 -3.042824 -10.467501 3.6900947 2.6614344 16.25728 -0.9890236 -6.9848156 1.1532404 2.506... |
132,282,054 | Erucifoline N-oxide is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrol... | 5.35371 7.4443483 -2.7299082 -2.334159 -4.9646897 -4.2872677 -8.647215 -0.3056546 3.4953551 4.508542 6.733584 -4.2422557 -0.9073738 12.88863 -0.054345764 -1.6326371 10.924768 1.454245 -7.537652 4.0348296 -0.6862235 -7.682654 -11.079092 -0.30309528 -7.284294 -2.1893015 -1.2493635 11.808527 -0.11232501 -2.6000435 2.72705... |
5,464,366 | Pradimicin C is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a disaccharide derivative, a polyphenol, a secondary alcohol, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine. | -3.0608182 12.065445 -5.38302 -5.9612184 -3.1273425 -22.979532 -4.4166107 1.7083216 9.923268 2.6876435 10.730728 -17.086763 -6.8472853 23.502024 11.377744 0.73202026 13.505973 -3.8717346 -36.27828 15.799848 -8.526247 -22.493162 -5.107532 -11.538409 -6.472236 2.1463678 1.0326813 20.234144 -1.7161433 -9.690629 4.1499457 ... |
121,596,206 | Salicyluric beta-D-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide. | -0.5621031 6.640288 1.2490643 -4.4192033 -0.8008914 -13.941058 -1.7313367 3.2050602 2.6193738 2.7979736 2.3083377 -4.0972695 -2.588902 2.1567655 3.0003252 -3.1901636 3.3399956 -1.6738281 -13.041676 7.066492 -5.8284073 -8.657871 -4.2361684 -7.531342 -3.3986278 0.90408885 3.0503426 5.414824 -0.9739461 -5.1897273 -1.26028... |
6,926,378 | Phenylephrine(1+) is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine. | -1.8262134 2.6141949 0.21416046 -2.1155045 0.12923583 -3.4515922 -3.9829483 1.2891662 -3.0790896 1.3849767 4.185917 -3.621139 1.0395081 3.7471895 3.1215475 0.568011 0.011202605 0.19353771 -5.476269 2.3706636 -3.1857107 -3.2267478 -1.0432551 -3.779093 -0.57835364 1.276099 -0.56710786 3.917373 -1.6783272 -2.1922383 0.490... |
53,493,446 | Fatsicarpain A is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a meta... | 7.6950107 5.9338155 -0.38325638 -3.569462 -6.878239 -3.9541004 -5.759453 -2.1153216 3.1065252 11.146071 12.476697 -10.19319 -3.0540473 14.787502 5.583488 -0.75976944 17.72973 -2.8274374 -11.598546 5.5440383 -3.7711077 -15.82835 -9.521969 2.278585 -9.598456 3.207028 -1.5603321 17.731794 -1.4221973 -10.333187 2.689809 1.... |
129,626,670 | (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. ... | 5.665637 6.8440814 -2.4733353 -1.5185686 -5.410509 -6.071026 -5.525908 -0.24234039 -0.62371904 6.5844345 6.8105645 -4.971288 1.3482108 9.525813 0.9152417 -1.6589363 9.103513 0.41276836 -7.7215347 5.9985266 -4.8728776 -6.6271076 -6.056068 -4.1513605 -5.9782863 1.0188409 1.857219 12.7129545 -1.2677052 -5.669587 -1.572571... |
450,233 | TETA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane. | 5.7820816 8.640543 -3.9394755 -7.1942883 -3.4049594 -3.5994136 -7.8848844 7.0513706 -6.762402 3.469213 3.4606376 -9.550824 -4.913432 6.502369 -4.158338 -1.8300723 10.434026 1.9026709 -3.0813744 7.267311 -5.764539 3.2133055 -12.846683 -12.791265 -0.022276059 0.6364971 3.5384352 12.442948 -7.4898243 -5.330781 -0.82107824... |
11,293,291 | Rostratin A is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a lactam, a tetrol, an organic disulfide, a b... | 5.238375 6.4680896 -2.6866794 -1.2406764 -5.072249 -6.370954 -2.878826 -1.2662331 5.7455287 5.9247537 2.0023413 -3.408894 -4.815353 10.997711 -0.8773033 4.553585 10.164593 -1.7505059 -11.454313 8.885863 -4.5495534 -9.803024 -9.260306 -0.70349604 -7.157531 1.4287765 1.9833074 9.782204 1.5302311 -4.161177 1.9667399 0.148... |
7,248 | 3,4-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. It is a dimethylaniline and a primary arylamine. | 1.2259643 2.9588118 -2.5848842 -2.002935 0.64282703 -1.7258838 -3.5585203 2.1369257 -0.4348784 1.587738 3.2352512 -4.4956665 0.9494399 5.558247 1.498674 -1.6206743 2.3521366 -1.2441666 -5.624508 1.5675678 -0.8145009 -1.749432 -0.14864701 -1.1916318 0.71723926 0.07711828 -0.6879076 3.2166097 -0.93998885 -3.316576 0.4206... |
11,507 | 3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound. | 1.1801745 0.4402999 0.15636101 -2.1161988 -0.040375352 -0.5011639 -1.4942507 0.52342165 -2.6609166 1.0897862 2.1061 -3.939925 1.0165924 0.95964336 -0.661885 -1.4937407 -0.6003057 -0.8250943 -2.2372775 0.06261808 -2.4193869 -1.0709306 0.30041724 -2.419486 -1.1486893 0.08684704 -0.06796049 3.0073717 -1.6883836 -2.1956658... |
122,198,210 | 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine... | 8.284584 15.58614 6.2497864 -12.440059 2.726944 -11.265434 -9.975242 8.23533 -13.13886 11.428361 22.003813 -12.781234 6.6846986 -1.0134059 0.43867704 -8.043078 2.7788978 13.858058 -21.348198 1.8448162 -8.025862 -4.350626 -0.37892485 -21.48145 -9.796044 12.419486 0.88800144 21.45232 -11.939047 -11.889884 0.62086076 -11.... |
3,083,664 | Pulcherriminic acid is a pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has a role as a metabolite. It is a pyrazine N-oxide and a hydroxypyrazine. It is a con... | -0.32942513 2.495135 -2.332957 -3.776158 -3.3279572 -2.1365366 -1.4359505 1.7675439 -0.58447665 1.1949246 4.363636 -8.01321 0.48393393 8.215644 0.81164956 -2.7718453 0.47955716 -1.3195189 -7.2888002 2.8284383 -5.498833 -2.2467804 -4.909997 -2.711175 -2.1817503 -0.88309824 0.3154777 6.237084 -2.5254939 -3.7728071 0.7659... |
91,855,345 | [alpha-D-Glcp-(1->6)]6-D-Glcp is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide. | -3.2503183 23.190853 12.926127 2.0231392 4.524179 -57.249104 5.130649 -1.7736669 36.31876 8.732864 -4.644621 -15.139279 -26.269205 22.372343 13.881166 -5.4304686 13.822812 -20.88166 -69.825325 31.126764 -14.727573 -42.16335 -29.371767 -14.563077 -30.190649 9.523171 4.8852706 14.821423 5.7622995 -17.341627 3.7355995 -1.... |
10,415,411 | Oleoyl danshenxinkun A is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes an... | 2.4280858 9.869742 -2.7176201 -9.818766 -1.4448173 -7.9482427 -8.088456 7.7388177 -6.028851 4.741974 11.512443 -12.90938 3.5324075 7.746322 1.6178516 -6.226892 4.705856 7.7614274 -17.564905 1.3614322 -5.625918 -5.5313683 1.1623876 -14.101279 -1.2295326 3.6254885 -0.03347761 16.048443 -7.8689017 -9.255404 -0.46643963 -5... |
6,971,044 | 5-hydroxy-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-hydroxy-L-tryptophan. | -1.7148975 2.07072 0.87134814 -2.1947544 0.7315771 -7.090393 -2.6898112 2.0785632 -2.3586721 1.1167285 4.811245 -4.732221 1.7909874 3.897432 2.3212721 -1.0968453 -0.25264674 1.9573576 -6.0292296 3.2402086 -5.6790857 -4.3388276 -1.7817893 -5.374582 0.693496 0.98916376 0.5222446 3.9948363 -2.2125323 -2.558984 -2.131063 -... |
5,793,932 | 3',4'-dihydroxyaurone is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hy... | -2.2801766 4.2838235 -2.360581 -2.5620942 0.9158071 -6.42487 -4.833603 2.4881818 -2.7538111 0.9205835 6.63085 -6.088316 2.542303 8.509969 5.4589767 -0.86356664 2.7587707 2.621369 -8.749112 3.1282153 -2.692589 -3.4305959 0.8555462 -4.8742166 1.80765 -1.2205927 -1.1099606 7.212713 -1.8165386 -4.0757146 -0.81786287 -1.852... |
129,320,442 | (+)-corvol ether B is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound. | 2.8340614 1.9753526 -1.5532936 -1.4397911 -4.053076 -1.1095442 -2.732085 -2.9729846 0.65538955 3.2104 3.650735 -3.1560423 -1.6209749 6.6531396 0.8942173 -0.020989904 6.023168 -1.6766343 -5.9707823 3.2930527 -3.8269062 -5.4601264 -5.818533 0.89690346 -6.113362 1.3929396 -0.720806 8.703871 -0.22511168 -4.140654 2.5475564... |
11,694,896 | 3beta,12-dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a r... | 1.0303905 3.874113 -3.370974 -2.3107324 -3.3328762 -3.349594 -4.309789 1.6365919 2.0639262 4.072182 7.5463395 -8.657042 -0.3734751 11.962374 5.161132 -1.234802 8.808724 -0.58339965 -9.770746 2.5911338 -2.1564932 -8.582133 -2.2415004 -1.012982 -2.0983741 1.3052871 -1.090977 9.993803 -1.9562331 -6.5592465 -0.18710572 0.0... |
121,513,832 | Uracil octosyl acid 5'-phosphate is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a furopyran, a 5-hydroxy monocarboxylic acid, a secondary alcohol, a pyri... | 0.7426215 8.28257 -2.35811 0.8148299 0.013098836 -13.112669 -1.5189267 5.0237284 7.3167014 2.0318086 2.3161669 -5.224814 -3.4137874 10.526016 0.023492679 -1.8279871 4.3466063 -0.92120314 -16.747309 9.395398 -6.3358083 -8.760516 -10.495334 -3.891745 -6.984569 -0.060399607 -0.8586417 5.7769876 -1.1011968 -5.146467 0.2248... |
6,857,593 | 3-(imidazol-5-yl)lactate is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid. | -1.5903765 2.2108002 0.4168446 -1.9532009 0.057587195 -4.9335947 -2.7457564 2.183965 -0.6192273 0.6689913 1.5999967 -2.8568444 2.0359519 1.9152918 0.52069736 -0.81228185 -1.6553421 1.2302902 -5.168977 2.2812035 -4.837409 -2.5167036 -2.187573 -3.2170603 -1.733893 1.588856 0.26725605 2.212567 -2.1563292 -2.500844 -0.5740... |
91,828,283 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid is a cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 7-oxo steroid, a cholestanoid, an oxysterol, a steroid acid, a mono... | 4.6349883 6.5587025 -4.038032 -3.9460826 -5.2595725 -9.244018 -4.9739785 0.8328927 0.59762055 9.775051 6.6925826 -10.861057 -1.6014614 10.66716 2.2403064 0.47215953 8.264298 -2.8749814 -11.298238 7.0454926 -9.899037 -10.569469 -9.473448 -3.87378 -9.794308 3.5400827 1.4909941 17.032793 -2.3393583 -7.9009786 0.829581 1.0... |
6,445,562 | Pelitinib is an aminoquinoline, a nitrile, a monocarboxylic acid amide and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor. | -1.7184279 6.660909 -5.0692496 -6.061802 4.08691 -5.7644997 -12.417917 3.2763999 -6.0832067 2.5056598 11.534463 -8.193085 3.2376878 8.321102 5.0708923 -3.728224 7.1117916 0.90044755 -19.125544 8.249613 -5.874506 -4.3496017 -0.114928976 -10.597125 -2.0690064 0.7693086 1.1147646 10.139572 -1.9657829 -10.069552 1.5336748 ... |
7,408,625 | Val-His is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine. | -2.4188187 3.0884788 -0.64753383 -4.99084 -0.9728028 -6.9359937 -2.4947152 1.7864754 -2.4411688 -0.76386356 2.722507 -6.419363 2.2140987 1.7690169 -0.12670398 -1.5898225 -1.9868572 0.023835286 -7.9747906 4.085579 -6.958622 -3.2041938 -2.1812534 -4.452247 -3.4149513 1.4158411 0.57294536 3.5295458 -3.061847 -4.5036964 0.... |
42,608,345 | 15-methylhexadecasphing-4-enine is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+). | 0.79470575 5.166228 0.45546326 -6.7127132 -1.268601 -6.1893425 -3.371495 2.9898615 -4.8777585 2.7536273 5.090918 -8.412233 -0.16965958 0.73688006 -0.9482826 -2.2147567 -1.2206889 1.8202145 -10.403988 1.6628771 -5.382686 -3.551349 -1.8870955 -8.656497 -3.5695677 4.9410553 1.223594 7.997681 -4.0430903 -4.4047384 2.242858... |
10,025,733 | 12-epi-deoxoscalarin is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scal... | 7.193627 5.0477686 -1.3213509 -2.2377791 -4.5914674 -4.763666 -7.3095055 -1.1137369 4.915744 9.669699 9.933546 -7.443589 -3.2183502 14.624342 4.395043 0.45288506 15.771882 -3.4171085 -10.713914 5.0789313 -2.9613416 -14.600119 -11.397939 1.1568419 -10.642755 1.759057 -0.871667 16.972982 0.22980252 -7.4682903 4.135759 1.... |
8,404 | Tetralin is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene. | 2.3566058 3.9386697 -1.7305715 -0.66577667 -1.0500462 -1.5433272 -4.096278 0.80742604 -2.873904 1.5386791 2.7501848 -1.8772558 0.38945365 4.460985 0.8960452 0.34421855 2.8973835 0.9614063 -1.1111661 2.5193326 -2.994617 1.191196 -2.2037203 -1.7235581 0.017818272 0.5733527 -0.9689587 4.9445806 0.1277279 -0.9479382 0.4028... |
11,976,798 | 8-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite. | 4.871362 11.005949 0.8482323 -6.0439653 -3.5857503 -6.6538253 -7.975394 0.8058215 -12.526258 8.889466 14.9538145 -6.794716 5.8412185 4.3773627 3.5502198 -4.1698966 7.585712 6.296368 -14.885841 4.8317814 -0.8734275 -2.579116 0.46840766 -8.772424 -7.435975 5.218763 4.502313 13.193514 -5.5095468 -7.0908337 -0.46969247 -5.... |
54,333,164 | Beta-D-Galp-(1->3)-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol. | -3.4191427 8.525084 4.7530046 -5.1311316 -2.3835864 -16.677786 -1.1956928 -0.16462728 4.238909 2.2367458 3.7209225 -6.518236 -6.88286 4.2201753 1.3915694 -1.1340503 1.829107 -5.59603 -18.972319 8.382803 -7.228265 -10.967654 -6.780109 -5.876263 -6.2472157 2.2014813 3.234273 5.031751 0.6751786 -7.016735 3.3352728 -4.5692... |
71,751,093 | 1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethanol is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenerg... | -1.5373291 7.8124976 0.03414288 -6.21952 2.1916914 -8.103786 -7.9637213 3.9842644 -6.325887 2.8139114 10.010396 -9.93721 1.9409986 7.028992 3.475136 -1.7980436 -2.14222 0.48000923 -9.680438 5.2854156 -8.138462 -5.008657 -1.0655469 -9.262338 -2.9196484 0.8957431 0.2034421 9.003479 -4.169396 -4.7478914 -0.32313597 -3.388... |
57,469 | Imiquimod is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and... | -0.7517638 6.188456 -2.4559104 -3.5916634 1.2789458 -6.1383257 -8.481839 4.2984033 -1.6019051 2.598316 5.2335978 -9.036478 -1.1099482 8.750059 2.377131 -2.0810602 0.72109574 -0.11504853 -10.78009 2.4216928 -5.9535713 -0.30613112 -4.232395 -4.0044785 -2.2197962 -1.2660296 -2.6193056 5.855148 -0.8690872 -5.2938375 1.4479... |
7,501 | Styrene is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes. | -0.24341837 3.2833178 -0.909151 -1.244024 -0.33024943 -2.0042639 -4.0632105 1.3706391 -3.5850601 2.5060942 2.7789328 -1.2160088 1.7623125 3.540125 1.6104515 -0.8565208 2.2728345 -0.39136502 -2.8328722 1.9774648 -2.2575197 0.5015516 -0.22584717 -2.5167432 -0.93069625 -1.4217589 -0.26305076 2.9177523 -0.87892586 -1.57949... |
3,025,986 | N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ... | 3.439608 3.6084795 -2.229626 -4.71111 -1.0772392 -0.64282817 -5.4975743 3.9302385 -2.5731328 3.9556928 5.2862735 -3.646362 2.3904376 8.178167 2.275379 -2.4615495 7.6528597 0.9238846 -8.058245 4.5604305 -6.688619 -1.9153398 -3.9578867 -6.9105005 -5.9589305 -0.57436025 1.6581099 9.148252 -4.9584947 -3.115975 1.408045 4.6... |
86,289,951 | (R)-3,5-bisphosphonatomevalonate(5-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic ac... | 5.0447087 4.48005 3.9391177 -2.2210722 -2.0936744 -6.192479 0.7612882 6.260577 1.8205341 5.58923 5.8058343 -2.188525 -1.5729803 1.2493169 -0.77001953 -4.8227334 2.4500406 0.08085269 -6.062152 2.6509712 -8.145404 -6.1962423 -5.512287 -4.6252747 -6.988431 1.8622429 0.9397481 5.397191 -3.9583952 -4.0294223 -3.9011157 -1.9... |
21,592,366 | Colpol is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolit... | -4.2314243 -0.4207972 -1.5117693 -3.7485507 -0.74561185 -6.334987 -4.3769636 2.5457098 -2.488122 2.3970819 7.0289197 -8.762134 2.7965934 13.468121 8.600627 0.55764174 6.6619554 0.8554479 -14.507852 3.751769 -4.611616 -4.029031 1.9452443 -8.421423 0.38535863 -0.18448055 -1.669605 11.209169 -2.3421752 0.11268914 0.234709... |
4,022,878 | Sulfacetamide sodium anhydrous is an organic sodium salt that is the monosodium salt of sulfacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide(1-). | -1.8465936 1.8807904 -2.5080771 -0.96719193 0.39059427 -5.860102 -3.4258502 2.2231624 -1.8474177 2.6616328 4.506622 -4.482309 0.60977405 2.0917802 2.7556436 -3.4287984 -0.36474416 -0.5818209 -7.570782 2.6219854 -3.987963 -1.7931376 -0.3255926 -2.9884558 0.14713857 -1.3476157 -0.9187318 3.404971 -3.0728397 -3.648685 -1.... |
21,704 | Adenine arabinoside is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine. | -0.2881645 7.4702234 1.4224585 -1.785959 3.288999 -12.076473 -5.7704377 4.6919193 6.539248 4.591964 3.2804134 -9.025625 -4.3060484 8.994462 4.551634 -1.2088127 2.348444 -2.9713867 -15.951278 4.8284225 -6.1399183 -5.2686834 -10.052699 -3.0373433 -5.5870776 0.46675655 -2.386593 4.5572724 1.3798842 -6.27514 3.1803656 1.81... |
End of preview. Expand in Data Studio
No dataset card yet
- Downloads last month
- 16