introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetracyclic triterpenoid isolated from Tricholoma saponaceum. It has a role as a plant metabolite. It is a triterpenoid, a tetracyclic triterpenoid, a tetrol, a methyl ester and a secondary carboxamide.
IUPAC name: [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-17-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate
SMILES: COC(=O)C(Cc1ccccc1)N=C(O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)O[C@@H]2O)[C@@]1(C)[C@@H](O)C3
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=C][Branch1][=N][C][C][C@H1][Ring1][#Branch1][C][Ring1][N][Branch1][C][C][C][C@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Ring2][C@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][C@@H1][Ring1][#Branch2][O][C@@][Ring1][P][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][=N]
InChI: InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1
Topological polar surface area: 192.0
XLogP: 4.8
The molecule is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has a role as an EC 3.1.1.5 (lysophospholipase) inhibitor and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a tertiary alcohol, a secondary alcohol and a primary alcohol.
IUPAC name: (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILES: CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3[C@@](C)(O)C/C=C/12
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][C@@H1][C@H1][Branch1][Ring1][C][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C][/C][=C][-/Ring2][Ring1][Ring2][Ring1][P]
InChI: InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m0/s1
Topological polar surface area: 60.7
XLogP: 3.2
The molecule is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a monocarboxylic acid, a diterpenoid, a diol, a carbobicyclic compound and a member of octahydronaphthalenes.
IUPAC name: (4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC(CO)CCO
SELFIES: [C][C@@H1][C][C][C@@][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][C][C@@H1][Ring1][#Branch2][C@@][Ring1][=C][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][C][C][O]
InChI: InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15?,17-,19+,20+/m1/s1
Topological polar surface area: 77.8
XLogP: 4.2
The molecule is a member of monochlorobenzenes, a member of catechols and a chlorophenylethylene. It has a role as a mouse metabolite.
IUPAC name: 3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene-1,2-diol
SMILES: Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O
SELFIES: [O][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H
Topological polar surface area: 40.5
XLogP: 6.2
The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of benzodioxoles and an olefinic compound.
IUPAC name: 5-[(E)-dodec-1-enyl]-1,3-benzodioxole
SMILES: CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2
SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18-19(15-17)21-16-20-18/h11-15H,2-10,16H2,1H3/b12-11+
Topological polar surface area: 18.5
XLogP: 7.9
The molecule is a monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). It has a role as a plant metabolite. It is a member of benzodioxoles and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-penta-2,4-dienoic acid.
IUPAC name: (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILES: O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
Topological polar surface area: 55.8
XLogP: 2.7
The molecule is a trihydroxyflavone that is galangin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.
IUPAC name: 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILES: CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3
Topological polar surface area: 87.0
XLogP: 4.8
The molecule is a purine ribonucleoside 2'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an adenosine 2'-phosphate(2-).
IUPAC name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 186.0
XLogP: -2.1
The molecule is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).
IUPAC name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonooxyheptyl] dihydrogen phosphate
SMILES: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
Topological polar surface area: 232.0
XLogP: -6.1
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has a role as a plant metabolite. It is a beta-D-glucoside and a member of benzenes.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
Topological polar surface area: 99.4
XLogP: -0.7
The molecule is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It derives from an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-).
IUPAC name: 1H-indol-3-yl hydrogen sulfate
SMILES: O=S(=O)(O)Oc1c[nH]c2ccccc12
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
Topological polar surface area: 87.8
XLogP: 1.3
The molecule is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has a role as a metabolite.
IUPAC name: (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoic acid
SMILES: CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has a role as an antineoplastic agent. It is a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a paclitaxel.
IUPAC name: [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1[C@@H](O)[C@@H]2O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch2][=Branch1][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][N][C][Ring2][Ring1][=N][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1
Topological polar surface area: 242.0
XLogP: 1.5
The molecule is a hydrate that is the decahydrate form of disodium tetraborate. It has a role as a protective agent. It is a hydrate, an inorganic sodium salt, a tetraborate(2-) and a boron molecular entity. It contains a disodium tetraborate.
IUPAC name: disodium;1,3,5,7-tetrahydroxy-2,4,6,8,9-pentaoxa-3,7-dibora-1,5-diboranuidabicyclo[3.3.1]nonane;decahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.OB1O[B-]2(O)OB(O)O[B-](O)(O1)O2.[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][B][O][B-1][Branch1][C][O][O][B][Branch1][C][O][O][B-1][Branch1][C][O][Branch1][Ring2][O][Ring1][O][O][Ring1][#Branch2].[Na+1].[Na+1]
InChI: InChI=1S/B4H4O9.2Na.10H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;;;/h5-8H;;;10*1H2/q-2;2*+1;;;;;;;;;;
Topological polar surface area: 137.0
The molecule is a non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has a role as a phytogenic insecticide and a plant metabolite. It derives from a L-homoserine. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine zwitterion.
IUPAC name: (2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid
SMILES: N=C(N)NOCC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Topological polar surface area: 137.0
XLogP: -4.8
The molecule is a monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
IUPAC name: 3-(2-methoxyethoxy)propanoic acid
SMILES: COCCOCCC(=O)O
SELFIES: [C][O][C][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O4/c1-9-4-5-10-3-2-6(7)8/h2-5H2,1H3,(H,7,8)
Topological polar surface area: 55.8
XLogP: -0.6
The molecule is a berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has a role as an anti-obesity agent and a plant metabolite. It is an organic heteropentacyclic compound, a berberine alkaloid, an aromatic ether, a member of phenols and a tertiary amino compound.
IUPAC name: (1S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-ol
SMILES: COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][N][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][Ring1][S][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1
Topological polar surface area: 51.2
XLogP: 2.8
The molecule is a 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is a member of 2-benzofurans and a carbon oxoacid.
IUPAC name: 3-hydroxy-3H-2-benzofuran-1-one
SMILES: O=C1OC(O)c2ccccc21
SELFIES: [O][=C][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H
Topological polar surface area: 46.5
XLogP: 0.6
The molecule is an L-glutamine derivative that is the amide obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative. It is a conjugate acid of a N-(gamma-L-glutamyl)-2-naphthylamine(1-).
IUPAC name: (2S)-2-amino-5-(naphthalen-2-ylamino)-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=Nc1ccc2ccccc2c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
Topological polar surface area: 92.4
XLogP: -1.0
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is a conjugate base of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[2-[(2R)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]acetyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC1=CC(=O)O[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C@H1][Branch2][#Branch1][Branch2][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][Ring2][Branch1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 427.0
XLogP: -4.7
The molecule is a prostaglandins B. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B2(1-).
IUPAC name: (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][Ring1][#C]
InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1
Topological polar surface area: 74.6
XLogP: 3.3
The molecule is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5alpha-stigmastane.
IUPAC name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][C][C@H1][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][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][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Topological polar surface area: 20.2
XLogP: 10.2
The molecule is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbotricyclic compound, a dideoxyhexose derivative, a carbohydrate-containing antibiotic, an aureolic acid and an acetate ester.
IUPAC name: [(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2R,3R)-7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
SMILES: CCC(C)c1c(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H](C(OC)C(=O)C(O)C(C)O)C3
SELFIES: [C][C][C][Branch1][C][C][C][=C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][C][=C][C][=C][C][=Branch1][=N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring2][Ring1][=C][O][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][P][O][C@H1][C][C@@H1][Branch2][Branch1][=C][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring2][#Branch1][C@@H1][Branch2][Ring1][Ring1][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][O][C][Ring2][Branch1][=C]
InChI: InChI=1S/C62H92O28/c1-12-22(2)47-36(85-43-18-37(53(70)26(6)80-43)86-41-16-34(65)51(68)24(4)78-41)15-32-13-31-14-33(61(77-11)59(76)50(67)23(3)63)62(58(75)49(31)57(74)48(32)56(47)73)90-46-20-39(55(72)28(8)82-46)88-45-21-40(60(29(9)83-45)84-30(10)64)89-44-19-38(54(71)27(7)81-44)87-42-17-35(66)52(69)25(5)79-42/h13,15,22-29,33-35,37-46,50-55,60-63,65-74H,12,14,16-21H2,1-11H3/t22?,23?,24-,25-,26-,27-,28-,29-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,50?,51-,52-,53-,54-,55-,60+,61?,62-/m1/s1
Topological polar surface area: 403.0
XLogP: 2.2
The molecule is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It derives from a malonic acid and a benzyl alcohol.
IUPAC name: 3-oxo-3-phenylmethoxypropanoic acid
SMILES: O=C(O)CC(=O)OCc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Topological polar surface area: 63.6
XLogP: 1.7
The molecule is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.
IUPAC name: piperidine-3-carboxylic acid
SMILES: O=C(O)C1CCCNC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][N][C][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
Topological polar surface area: 49.3
XLogP: -2.9
The molecule is the parent member of the class of 4'-methoxyflavanones that is flavanone which is substituted by a methoxy group at the 4'-position.
IUPAC name: 2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc(C2CC(=O)c3ccccc3O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P]
InChI: InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3
Topological polar surface area: 35.5
XLogP: 3.1
The molecule is the D-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a D-leucine derivative. It is an enantiomer of a 4-hydroxy-L-leucine.
IUPAC name: (2R)-2-amino-4-hydroxy-4-methylpentanoic acid
SMILES: CC(C)(O)C[C@@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO3/c1-6(2,10)3-4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1
Topological polar surface area: 83.6
XLogP: -3.1