introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has a role as an environmental contaminant, a hypoglycemic agent and a xenobiotic. It contains a metformin(1+).
IUPAC name: 3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
SMILES: CN(C)C(=N)NC(=N)N.Cl
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N].[Cl]
InChI: InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H
Topological polar surface area: 91.5
The molecule is a 7-hydroxyflavonol that is kaempferol substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol.
IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
SMILES: COc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Branch1][=Ring1][#C]
InChI: InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3
Topological polar surface area: 116.0
XLogP: 2.5
The molecule is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-).
IUPAC name: [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1
Topological polar surface area: 142.0
XLogP: 0.0
The molecule is a hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a dapagliflozin and a (S)-propane-1,2-diol.
IUPAC name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-propane-1,2-diol;hydrate
SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=C][C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring1][P][Cl][C][=C][Ring2][Ring1][=Branch2].[C][C@H1][Branch1][C][O][C][O].[O]
InChI: InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1
Topological polar surface area: 141.0
The molecule is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 17,18-EETeTr(1-).
IUPAC name: (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid
SMILES: CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-
Topological polar surface area: 49.8
XLogP: 4.8
The molecule is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-methylhexanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(C)CC[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1ccc(F)cc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C71H113FN18O28/c1-34(2)10-16-43(82-50(94)28-75)65(110)81-35(3)61(106)77-29-53(97)85-46(26-37-11-13-38(72)14-12-37)68(113)87-41(17-15-39(27-74)117-71-60(105)59(104)58(103)48(33-91)118-71)63(108)79-31-51(95)83-44(19-22-55(99)100)66(111)86-42(18-21-49(76)93)64(109)80-32-54(98)90-25-7-9-47(90)69(114)88-40(8-5-6-24-73)62(107)78-30-52(96)84-45(20-23-56(101)102)67(112)89-57(36(4)92)70(115)116/h11-14,34-36,39-48,57-60,71,91-92,103-105H,5-10,15-33,73-75H2,1-4H3,(H2,76,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,111)(H,87,113)(H,88,114)(H,89,112)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1
Topological polar surface area: 751.0
XLogP: -15.3
The molecule is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an alpha-amino-acid anion and a tricarboxylic acid anion. It is a conjugate base of a L-saccharopine.
IUPAC name: (2S)-2-[[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl]pentanedioate
SMILES: N[C@@H](CCCCN[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1
Topological polar surface area: 165.0
XLogP: -3.6
The molecule is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide.
IUPAC name: 4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILES: COCCOC[C@H](CC1(C(O)=NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
SELFIES: [C][O][C][C][O][C][C@H1][Branch2][Ring1][S][C][C][Branch2][Ring1][Branch1][C][Branch1][C][O][=N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][C][C][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14?,15-,16?/m0/s1
Topological polar surface area: 122.0
XLogP: 1.3
The molecule is a member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is a member of pyrazines, a secondary carboxamide, a glycine derivative, a member of pyrazoles and a secondary amino compound.
IUPAC name: N-pyrazin-2-yl-2-[1-(2-pyrazol-1-ylphenyl)ethylamino]acetamide
SMILES: CC(NCC(O)=Nc1cnccn1)c1ccccc1-n1cccn1
SELFIES: [C][C][Branch1][S][N][C][C][Branch1][C][O][=N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1]
InChI: InChI=1S/C17H18N6O/c1-13(20-12-17(24)22-16-11-18-8-9-19-16)14-5-2-3-6-15(14)23-10-4-7-21-23/h2-11,13,20H,12H2,1H3,(H,19,22,24)
Topological polar surface area: 84.7
XLogP: 0.8
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allodeoxycholoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 441.0
XLogP: -0.8
The molecule is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid.
IUPAC name: (3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-2-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
SMILES: C=C(C)C[C@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]12
SELFIES: [C][=C][Branch1][C][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=N][Ring1][#Branch2]
InChI: InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1
Topological polar surface area: 40.5
XLogP: 3.2
The molecule is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-4-[2-[(Z)-4-(2-ethylcyclopropyl)but-2-enyl]cyclopropyl]-3-hydroxybutanoate
SMILES: CCC1CC1C/C=C\CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C][C][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O3/c1-3-12-9-13(12)7-5-6-8-14-10-15(14)11-17(19)16(4-2)18(20)21/h5-6,12-17,19H,3-4,7-11H2,1-2H3,(H,20,21)/p-1/b6-5-/t12?,13?,14?,15?,16-,17-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.0
The molecule is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 13-positions. It is a dialdehyde, an enal and an apo carotenoid.
IUPAC name: (2E,4E,6E,8E)-2,6-dimethyldeca-2,4,6,8-tetraenedial
SMILES: C/C(C=O)=C\C=C\C(C)=C\C=C\C=O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][=C][\C][Branch1][C][C][=C][\C][=C][\C][=O]
InChI: InChI=1S/C12H14O2/c1-11(6-3-4-9-13)7-5-8-12(2)10-14/h3-10H,1-2H3/b4-3+,7-5+,11-6+,12-8+
Topological polar surface area: 34.1
XLogP: 2.4
The molecule is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It contains a dihydroergocornine. It derives from an ergocornine.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][Ring2][Ring1][=C].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1
Topological polar surface area: 181.0
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
IUPAC name: (2R,3R)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
SMILES: CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][C@@][Branch1][C][C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C@H1][Ring1][S][C]
InChI: InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24-/m1/s1
Topological polar surface area: 72.8
XLogP: 5.1
The molecule is a positively charged methylguanosine in which a single methyl substituent is located at position 7. It has a role as a metabolite. It is a methylguanosine and an organic cation.
IUPAC name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILES: C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21
SELFIES: [C][N+1][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 146.0
XLogP: -1.8
The molecule is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin.
IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1
Topological polar surface area: 221.0
XLogP: 2.4
The molecule is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin.
IUPAC name: [(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
SMILES: CC(=O)O[C@H]1C[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][N][C@@][Ring2][Ring1][Ring1][O][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@H1][Ring2][Branch1][=Branch1][C][C][C@][Ring2][Branch1][#Branch2][Branch1][C][C][C@H1][Ring2][Branch1][=C][C@@H1][Ring2][Branch1][P][C]
InChI: InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1
Topological polar surface area: 464.0
XLogP: -3.9
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
IUPAC name: 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Ring2][Ring1][#C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.2
The molecule is a monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor.
IUPAC name: (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)O[C@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][Branch1][#C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][O][O][O][C@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch2][=O]
InChI: InChI=1S/C30H34O4/c1-18(2)7-9-22-16-24-25(31)17-27(33-29(24)23(28(22)32)11-8-19(3)4)20-10-12-26-21(15-20)13-14-30(5,6)34-26/h7-8,10,12-16,27,32H,9,11,17H2,1-6H3/t27-/m0/s1
Topological polar surface area: 55.8
XLogP: 7.3