introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonic acid with the primary amino group of piperidin-4-amine. An inhibitor of secreted Frizzled-Related Protein-1 (sFRP-1). It has a role as a secreted frizzled-related protein 1 inhibitor. It is a sulfone, a sulfonamide, a member of (trifluoromethyl)benzenes, a member of piperidines and a secondary amino compound.
IUPAC name: 5-(benzenesulfonyl)-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide
SMILES: O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
SELFIES: [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C18H19F3N2O4S2/c19-18(20,21)16-7-6-15(28(24,25)14-4-2-1-3-5-14)12-17(16)29(26,27)23-13-8-10-22-11-9-13/h1-7,12-13,22-23H,8-11H2
Topological polar surface area: 109.0
XLogP: 2.7
The molecule is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2'-deamino-2'-hydroxyneamine.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2R,3R,4S,5S,6R)-6-(azaniumylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C][C@H1][O][C@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring1][=Branch2][NH3+1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 203.0
XLogP: -5.1
The molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It derives from an acetate. It is a conjugate base of a (2,6-dihydroxyphenyl)acetic acid.
IUPAC name: 2-(2,6-dihydroxyphenyl)acetate
SMILES: O=C(O)Cc1c([O-])cccc1O
SELFIES: [O][=C][Branch1][C][O][C][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1
Topological polar surface area: 80.6
XLogP: 1.3
The molecule is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.
IUPAC name: (3R)-3,22-dihydroxydocosanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C22H44O4/c23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)20-22(25)26/h21,23-24H,1-20H2,(H,25,26)/t21-/m1/s1
Topological polar surface area: 77.8
XLogP: 7.4
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a tricarboxylic acid trianion and a 3-hydroxybutane-1,2,3-tricarboxylate. It is a conjugate base of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid.
IUPAC name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate
SMILES: C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
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)/p-3/t3-,7-/m1/s1
Topological polar surface area: 141.0
XLogP: 0.3
The molecule is a vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a cis-vaccenic acid.
IUPAC name: (Z)-octadec-11-enoate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-
Topological polar surface area: 40.1
XLogP: 7.9
The molecule is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. It is a pyrimidone and an aliphatic sulfide. It derives from a uracil.
IUPAC name: 6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILES: CCOCn1c(SC2CCCCC2)c(C(C)C)c(O)nc1=O
SELFIES: [C][C][O][C][N][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][Ring1][P][=O]
InChI: InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
Topological polar surface area: 83.9
XLogP: 3.2
The molecule is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is an organic sodium salt and a statin (synthetic). It contains a cerivastatin(1-).
IUPAC name: sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
SELFIES: [C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1].[Na+1]
InChI: InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1
Topological polar surface area: 103.0
The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a tautomer of a bradykinin.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
Topological polar surface area: 426.0
XLogP: -4.1
The molecule is a pyridinium ion obtained by protonation of the nitrogen of 2-(chloromethyl)pyridine. It is a conjugate acid of a 2-(chloromethyl)pyridine.
IUPAC name: 2-(chloromethyl)pyridin-1-ium
SMILES: ClCc1cccc[nH+]1
SELFIES: [Cl][C][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1]
InChI: InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2/p+1
Topological polar surface area: 14.1
XLogP: 1.5
The molecule is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.
IUPAC name: carbonic acid
SMILES: O=C(O)O
SELFIES: [O][=C][Branch1][C][O][O]
InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
Topological polar surface area: 57.5
XLogP: -0.1
The molecule is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound. It is a conjugate acid of a precursor Z(1-).
IUPAC name: 5-amino-14-hydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,11-dione
SMILES: N=c1nc(O)c2c([nH]1)NC1OC3COP(=O)(O)OC3C(=O)C1N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][N][Ring2][Ring1][C]
InChI: InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)
Topological polar surface area: 174.0
XLogP: -2.8
The molecule is a benzoate ester that is the methyl ester of salicylic acid. It has a role as a flavouring agent, a metabolite and an insect attractant. It is a benzoate ester and a member of salicylates. It derives from a salicylic acid.
IUPAC name: methyl 2-hydroxybenzoate
SMILES: COC(=O)c1ccccc1O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Topological polar surface area: 46.5
XLogP: 2.3
The molecule is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-rhamnopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a deoxymannose derivative, a steroid ester, a steroid saponin, an acetate ester and a monocarboxylic acid. It derives from an alpha-L-rhamnopyranose.
IUPAC name: (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][=Branch1][=N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][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][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-/m0/s1
Topological polar surface area: 143.0
XLogP: 5.9
The molecule is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate.
IUPAC name: (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate
SMILES: CCCCC/C=C\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.9
The molecule is a dithiocarbamic acid resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. It derives from an ethylenediamine. It is a conjugate acid of an ethylenebis(dithiocarbamate).
IUPAC name: 2-(dithiocarboxyamino)ethylcarbamodithioic acid
SMILES: SC(S)=NCCN=C(S)S
SELFIES: [S][C][Branch1][C][S][=N][C][C][N][=C][Branch1][C][S][S]
InChI: InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)
Topological polar surface area: 90.2
XLogP: 1.2
The molecule is a hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14-hydroxypalmitic acid.
IUPAC name: 14-hydroxyhexadecanoate
SMILES: CCC(O)CCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H32O3/c1-2-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1
Topological polar surface area: 60.4
XLogP: 6.1
The molecule is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as an anti-estrogen and an estrogen antagonist. It derives from a hydride of a pregnane.
IUPAC name: (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
Topological polar surface area: 46.3
XLogP: 3.8
The molecule is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has a role as an antifungal agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alkaloid and a 4-hydroxy-3-methoxycinnamoylagmatine. It derives from an agmatine and a ferulic acid.
IUPAC name: (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILES: COc1cc(/C=C/C(O)=NCCCCNC(=N)N)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][C][/C][=C][/C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+
Topological polar surface area: 123.0
XLogP: 0.4
The molecule is a cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. It is an alpha-D-galactoside, a monosaccharide derivative and a cyclitol ether. It derives from a myo-inositol.
IUPAC name: (1S,2S,3S,4R,5S,6S)-5-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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]
InChI: InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11+,12+,13-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.8
The molecule is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a alpha-hydroxy group at position 3, an oxo group at position 23 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as an anti-HBV agent, a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and an aldehyde. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9S,10R,12aS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]2CC[C@]13C
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch1][#Branch1][=C][Ring1][#Branch2][C][Ring1][#C][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C30H44O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,18,21-23,32H,9-17H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 74.6
XLogP: 6.2
The molecule is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. It is a member of xanthenes, an acetate ester, an organochlorine compound and an acyclic carboxylic anhydride. It derives from a fluorescein.
IUPAC name: acetyl 5-(chloromethyl)-2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoate
SMILES: CC(=O)OC(=O)c1cc(CCl)ccc1C1c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(Cl)cc21
SELFIES: [C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][Cl][=C][C][=C][Ring1][Branch2][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C27H19Cl3O8/c1-12(31)35-24-9-22-18(7-20(24)29)26(19-8-21(30)25(36-13(2)32)10-23(19)38-22)16-5-4-15(11-28)6-17(16)27(34)37-14(3)33/h4-10,26H,11H2,1-3H3
Topological polar surface area: 105.0
XLogP: 5.7
The molecule is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an anilide, an organochlorine compound and a monocarboxylic acid amide.
IUPAC name: 2-chloro-N-phenyl-N-propan-2-ylacetamide
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
SELFIES: [C][C][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Topological polar surface area: 20.3
XLogP: 2.2
The molecule is a sterol ester that is the 3-linoleoyl derivative of (24S)-24-hydroxycholesterol. It is a sterol ester and a 24-hydroxy steroid. It derives from a linoleic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch2][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C45H76O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(47)48-37-29-31-44(5)36(33-37)24-25-38-40-27-26-39(45(40,6)32-30-41(38)44)35(4)23-28-42(46)34(2)3/h11-12,14-15,24,34-35,37-42,46H,7-10,13,16-23,25-33H2,1-6H3/b12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42+,44+,45-/m1/s1
Topological polar surface area: 46.5
XLogP: 14.4
The molecule is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
IUPAC name: (2S)-2-azaniumyl-5-[hydroxy-[methyl(nitroso)carbamoyl]amino]pentanoate
SMILES: CN(N=O)C(=O)N(O)CCC[C@H](N)C(=O)O
SELFIES: [C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N4O5/c1-10(9-15)7(14)11(16)4-2-3-5(8)6(12)13/h5,16H,2-4,8H2,1H3,(H,12,13)/t5-/m0/s1
Topological polar surface area: 141.0
XLogP: -3.3
The molecule is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a monocarboxylic acid and a dicarboxylic acid monoamide.
IUPAC name: (2S)-5-amino-2-[[(E)-5-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
SMILES: C/C(=C\CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][/C][=Branch2][Ring2][Ring2][=C][\C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@H1][C][C@H1][Branch1][O][O][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][C@H1][Ring1][#Branch2][Ring1][S][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H34N2O6/c1-14(21(30)27-16(22(31)32)6-7-19(26)29)5-4-9-23(2)18(28)8-10-25-12-15-11-17(20(23)25)33-24(15,3)13-25/h5,8,10,15-17,20H,4,6-7,9,11-13H2,1-3H3,(H2,26,29)(H,27,30)(H,31,32)/b14-5+/t15-,16+,17+,20+,23-,24+,25+/m1/s1
Topological polar surface area: 136.0
XLogP: 1.4
The molecule is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has a role as a human metabolite and a mouse metabolite.
IUPAC name: 6-hydroxy-1H-quinolin-4-one
SMILES: O=c1cc[nH]c2ccc(O)cc12
SELFIES: [O][=C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)
Topological polar surface area: 49.3
XLogP: 0.2