introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannotriose consisting of two beta-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-mannobiose.
IUPAC name: (3S,4S,5R,6R)-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)OC(O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)32-18(12(27)10(14)25)34-15-8(23)5(2-20)30-16(29)13(15)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15+,16?,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is the hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a beta-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 muM). It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It contains a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
IUPAC name: 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzamide;dichloride
SMILES: Cl.Cl.OC(=Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
SELFIES: [Cl].[Cl].[O][C][=Branch2][Ring2][C][=N][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][N][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][N][C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C33H30F3N3O3.2ClH/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21;;/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40);2*1H/t25-,26-;;/m0../s1
Topological polar surface area: 80.8
The molecule is a tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a tricarboxylic acid, a methylisocitric acid and a tertiary alcohol. It is a conjugate acid of a 3-hydroxybutane-1,2,3-tricarboxylate.
IUPAC name: 3-hydroxybutane-1,2,3-tricarboxylic acid
SMILES: CC(O)(C(=O)O)C(CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
Topological polar surface area: 132.0
XLogP: -1.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-arabinofuranose-5-phosphate; major species at pH 7.3. It is a conjugate acid of a D-arabinofuranose 5-phosphate.
IUPAC name: [(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5?/m1/s1
Topological polar surface area: 142.0
XLogP: -3.8
The molecule is a 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is an aromatic ether, a nitrile and a 1,3-thiazolemonocarboxylic acid.
IUPAC name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILES: Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
SELFIES: [C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
Topological polar surface area: 111.0
XLogP: 3.9
The molecule is a methylguanine in which the methyl group is located at the N2-position. It has a role as a human metabolite. It is a methylguanine and a secondary amino compound.
IUPAC name: 2-(methylamino)-1,7-dihydropurin-6-one
SMILES: CN=c1nc(O)c2nc[nH]c2[nH]1
SELFIES: [C][N][=C][N][=C][Branch1][C][O][C][N][=C][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2]
InChI: InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)
Topological polar surface area: 82.2
XLogP: -0.7
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 8-hydroxy groups of tetracenomycin D3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin D3(1-).
IUPAC name: 9-carboxy-3,8-dihydroxy-10-methyl-5,12-dioxotetracene-1,11-diolate
SMILES: Cc1c(C(=O)O)c([O-])cc2cc3c(c(O)c12)C(=O)c1c(O)cc([O-])cc1C3=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O-1][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-2
Topological polar surface area: 158.0
XLogP: 4.4
The molecule is a chromium oxoanion resulting from the removal of two protons from chromic acid. It has a role as an oxidising agent. It is a divalent inorganic anion and a chromium oxoanion. It is a conjugate base of a hydrogenchromate.
IUPAC name: dioxido(dioxo)chromium
SMILES: [Cr].[O-].[O-].[O].[O]
SELFIES: [Cr].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Cr.4O/q;;;2*-1
Topological polar surface area: 80.3
The molecule is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a member of oxidized luciferins. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an oxidized dinoflagellate luciferin(2-).
IUPAC name: (2S,3S,4S,5E)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4,5-dioxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
SMILES: C=CC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][C][C][NH1][C][Branch2][Ring2][#C][C][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][Ring1][=Branch2][=C][/N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][C][C][=Ring2][Ring1][P][C]
InChI: InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1
Topological polar surface area: 181.0
XLogP: 2.9
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a member of beta-carbolines and a semisynthetic derivative. It derives from a harmine.
IUPAC name: 9-butyl-7-methoxy-1-methylpyrido[3,4-b]indole
SMILES: CCCCn1c2cc(OC)ccc2c2ccnc(C)c21
SELFIES: [C][C][C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C17H20N2O/c1-4-5-10-19-16-11-13(20-3)6-7-14(16)15-8-9-18-12(2)17(15)19/h6-9,11H,4-5,10H2,1-3H3
Topological polar surface area: 27.0
XLogP: 3.8
The molecule is an indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of indazoles, a member of pyridines, an aryl sulfide and a member of benzamides.
IUPAC name: N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILES: CN=C(O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1
SELFIES: [C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=C][Ring1][=N][C][=Ring1][P]
InChI: InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
Topological polar surface area: 96.0
XLogP: 4.2
The molecule is a bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge. It has a role as an antiinfective agent and an antibacterial agent. It is a member of biguanides and a member of monochlorobenzenes. It derives from a biguanide.
IUPAC name: (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
SMILES: N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
SELFIES: [N][=C][Branch2][Ring1][=C][N][C][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
Topological polar surface area: 178.0
XLogP: 0.1
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][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@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C51H99NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-45(55)50(59)52-43(41-60-51-49(58)48(57)47(56)46(40-53)61-51)44(54)38-35-32-29-27-24-25-28-31-34-37-42(2)3/h35,38,42-49,51,53-58H,4-34,36-37,39-41H2,1-3H3,(H,52,59)/b38-35+/t43-,44+,45?,46+,47+,48-,49+,51+/m0/s1
Topological polar surface area: 169.0
XLogP: 16.2
The molecule is a benzochromenone that is 2,3-dihydro-1H-benzo[f]chromene substituted by an oxo group at position 3. It has been found to exhibit potential inhibitory activity against Sir2 proteins. It has a role as a Sir2 inhibitor and a platelet aggregation inhibitor. It is a benzochromenone, a delta-lactone and a naphtho-alpha-pyrone.
IUPAC name: 1,2-dihydrobenzo[f]chromen-3-one
SMILES: O=C1CCc2c(ccc3ccccc23)O1
SELFIES: [O][=C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][=C]
InChI: InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
Topological polar surface area: 26.3
XLogP: 2.9
The molecule is a tetrasaccharide consisting of raffinose, to the furanose O-1 position of which is linked an alpha-D-galactosyl group. It derives from a raffinose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -8.0
The molecule is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 3-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
IUPAC name: 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
SMILES: CC(C)CC(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2cc(C(C)(C)O)oc12
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][=Ring1][=N][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][C][Ring2][Ring1][=Branch2][=Ring1][=Branch2]
InChI: InChI=1S/C25H24O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,11-13,28-29H,10H2,1-4H3
Topological polar surface area: 97.0
XLogP: 4.4
The molecule is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-2,3-dideoxy-alpha-D-erythro-hexopyranosid-4-ulose derivative. It has a role as a bacterial xenobiotic metabolite. It is an aminoglycoside, a primary amino compound and a triamine. It derives from a 2-deoxystreptamine.
IUPAC name: (2R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-one
SMILES: N[C@@H]1CC(=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N
SELFIES: [N][C@@H1][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N]
InChI: InChI=1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h4-6,8-12,16,18-19H,1-3,13-15H2/t4-,5+,6-,8-,9+,10-,11-,12-/m1/s1
Topological polar surface area: 174.0
XLogP: -4.1
The molecule is a macrolide comprising a fourteen-membered lactone fused to 1,3-dihydroxybenzene; a potent estrogenic metabolite produced by some Giberella species. It has a role as a fungal metabolite and a mycoestrogen. It is a macrolide and a member of resorcinols.
IUPAC name: (4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILES: C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
SELFIES: [C][C@H1][C][C][C][C][=Branch1][C][=O][C][C][C][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
Topological polar surface area: 83.8
XLogP: 3.6
The molecule is a 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid. It is a 4-oxo monocarboxylic acid anion and a cyclic ketone. It derives from an acetate. It is a conjugate base of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid.
IUPAC name: 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate
SMILES: CC1=CC(=O)C(CC(=O)[O-])C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1
Topological polar surface area: 57.2
XLogP: 1.5
The molecule is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.
IUPAC name: (1R,2S,13S,16S,17S,19R,20R,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol
SMILES: CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34C(=CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)O[C@@H]2C(C)(C)O1
SELFIES: [C][C][Branch1][C][C][=C][C@H1][O][C@H1][C@H1][O][C@@][Ring1][Ring1][C][=Branch2][Ring2][#Branch1][=C][C][C@@][Branch1][C][C][C@@][Ring1][#Branch1][Branch1][C][O][C][C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Ring1][N][Ring2][Ring1][C][C][O][C@@H1][Ring2][Ring1][N][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring2][C]
InChI: InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
Topological polar surface area: 76.2
XLogP: 4.9
The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the 3-hydroxy group carries a carboxymethyl substituent. It has a role as a hapten. It is a 17beta-hydroxy steroid, a monocarboxylic acid and an ether. It derives from a 17beta-estradiol.
IUPAC name: 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(OCC(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H26O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-18,21H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16-,17+,18+,20+/m1/s1
Topological polar surface area: 66.8
XLogP: 2.6
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][=Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][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@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O-1][C@H1][Ring2][Branch1][Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1
Topological polar surface area: 512.0
XLogP: 9.8
The molecule is a deuterated compound that is acetone in which all six hydrogen atoms are replaced by deuterium. It has a role as a polar aprotic solvent. It is a deuterated compound and a member of propanones.
IUPAC name: 1,1,1,3,3,3-hexadeuteriopropan-2-one
SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
SELFIES: [2H][C][Branch1][C][2H][Branch1][C][2H][C][=Branch1][C][=O][C][Branch1][C][2H][Branch1][C][2H][2H]
InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
Topological polar surface area: 17.1
XLogP: -0.1