introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes.
IUPAC name: N-(9H-fluoren-4-yl)acetamide
SMILES: CC(O)=Nc1cccc2c1-c1ccccc1C2
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)
Topological polar surface area: 29.1
XLogP: 2.7
The molecule is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.
IUPAC name: thiophene-2-carboxylic acid
SMILES: O=C(O)c1cccs1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Topological polar surface area: 65.5
XLogP: 1.6
The molecule is a member of the class of xanthones that is methyl 9-oxo-9H-xanthene-1-carboxylate substituted by a hydroxy group at position 8 and a hydroxymethyl group at position 6. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.
IUPAC name: methyl 8-hydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate
SMILES: COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=C]
InChI: InChI=1S/C16H12O6/c1-21-16(20)9-3-2-4-11-13(9)15(19)14-10(18)5-8(7-17)6-12(14)22-11/h2-6,17-18H,7H2,1H3
Topological polar surface area: 93.1
XLogP: 2.1
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. It is a 3-hydroxysebacate, a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It is a conjugate base of a 3-hydroxysebacic acid.
IUPAC name: 3-hydroxydecanedioate
SMILES: O=C([O-])CCCCCCC(O)CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/p-2
Topological polar surface area: 101.0
XLogP: 2.1
The molecule is a glycosyloxyflavone that consists of kaempferol attached to a 2-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
IUPAC name: [(2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=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][Ring1][#C][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1
Topological polar surface area: 192.0
XLogP: 3.5
The molecule is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is an indolocarbazole, an organic heterooctacyclic compound, a member of benzamides and a gamma-lactam. It derives from a staurosporine.
IUPAC name: N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4
SELFIES: [C][O][C@@H1][C@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][O][C@][Ring1][S][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][Branch1][C][O][=N][C][Ring1][S]
InChI: InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
Topological polar surface area: 77.7
XLogP: 4.8
The molecule is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.
IUPAC name: benzo[c]chromen-6-one
SMILES: O=c1oc2ccccc2c2ccccc12
SELFIES: [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H
Topological polar surface area: 26.3
XLogP: 3.0
The molecule is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'R)-nadolol.
IUPAC name: (2R,3S)-5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m0/s1
Topological polar surface area: 82.0
XLogP: 0.7
The molecule is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxy-3-dehydrosphinganine.
IUPAC name: [(2S)-3-oxooctadecan-2-yl]azanium
SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1]
InChI: InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/p+1/t17-/m0/s1
Topological polar surface area: 44.7
XLogP: 6.8
The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is a monocarboxylic acid, a member of benzimidazoles and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion.
IUPAC name: 5-[(2-amino-3H-benzimidazol-5-yl)amino]-5-oxopentanoic acid
SMILES: N=c1[nH]c2ccc(N=C(O)CCCC(=O)O)cc2[nH]1
SELFIES: [N][=C][NH1][C][=C][C][=C][Branch1][=C][N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C][NH1][Ring2][Ring1][C]
InChI: InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)
Topological polar surface area: 121.0
XLogP: 0.2
The molecule is an inorganic sodium salt having metaborate as the counterion. It is an inorganic sodium salt and a member of borate salts.
IUPAC name: sodium;oxido(oxo)borane
SMILES: O=B[O-].[Na+]
SELFIES: [O][=B][O-1].[Na+1]
InChI: InChI=1S/BO2.Na/c2-1-3;/q-1;+1
Topological polar surface area: 40.1
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4, methoxy group at positions 4' and 6' and a prenyl group at position 3'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a 4'-O-methylxanthohumol(1-).
IUPAC name: (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/b12-8+
Topological polar surface area: 76.0
XLogP: 5.4
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-tyrosine.
IUPAC name: (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILES: CC([O-])=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/p-1/t10-/m0/s1
Topological polar surface area: 89.5
XLogP: 0.4
The molecule is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has a role as a plant metabolite. It is a beta-D-glucoside, an organic heteropentacyclic compound, an aromatic ether, a secondary alcohol, an oxacycle and an olefinic compound.
IUPAC name: (2R,3R,4S,5S,6R)-2-[2-[(1S,6R,12R,13R)-12-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@H]3O)O1
SELFIES: [C][=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][C@H1][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C@H1][Ring2][Ring1][C][O][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22-,23+,24+,25-,26+,27-,29-/m1/s1
Topological polar surface area: 166.0
XLogP: 0.8
The molecule is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
SMILES: O=C(Cc1cc(I)c(O)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O
SELFIES: [O][=C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C12H9IN2O7/c13-7-3-6(4-8(12(7)19)15(20)21)5-11(18)22-14-9(16)1-2-10(14)17/h3-4,19H,1-2,5H2
Topological polar surface area: 130.0
XLogP: 1.5
The molecule is a dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-).
IUPAC name: [(2R,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N=CO)[C@H](O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][O][Ring2][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1
Topological polar surface area: 260.0
XLogP: -4.8
The molecule is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has a role as a muscarinic agonist and a vasodilator agent. It is a chloride salt, a quaternary ammonium salt and a methyl ester. It contains a carpronium.
IUPAC name: (4-methoxy-4-oxobutyl)-trimethylazanium;chloride
SMILES: COC(=O)CCC[N+](C)(C)C.[Cl-]
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Cl-1]
InChI: InChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 26.3
The molecule is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGJ2-S-glutathione conjugate.
IUPAC name: (Z)-7-[(1R,2R,5S)-5-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch2][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1
Topological polar surface area: 269.0
XLogP: 0.9
The molecule is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It derives from a salicylic acid.
IUPAC name: 2-hydroxy-4-methylbenzoic acid
SMILES: Cc1ccc(C(=O)O)c(O)c1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
Topological polar surface area: 57.5
XLogP: 3.0
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. It derives from an ethanol and a XTP.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C12H19N4O15P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(17)8(18)11(29-5)16-4-13-6-9(16)14-12(20)15-10(6)19/h4-5,7-8,11,17-18H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,19,20)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 275.0
XLogP: -5.3
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-threonic acid.
IUPAC name: (2S,3R)-2,3-dihydroxy-4-phosphonatooxybutanoate
SMILES: O=C([O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3+/m1/s1
Topological polar surface area: 153.0
XLogP: -2.7
The molecule is an organic heterotetracyclic compound with formula C23H27ClO6 isolated from Chaetomium globosum. It exhibits antifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an enone, an organochlorine compound, a lactol, an organic heterotetracyclic compound and a delta-lactone.
IUPAC name: (1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
SMILES: CCC(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@]4(O)[C@H](C)[C@@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1
SELFIES: [C][C][C][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C@][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][C][Ring2][Ring1][Ring2][=C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-28-14)17-18-21(26)29-13(4)12(3)23(18,27)30-22(17,5)20(25)19(15)24/h7-13,17-18,27H,6H2,1-5H3/b8-7+/t11?,12-,13-,17-,18+,22+,23-/m1/s1
Topological polar surface area: 82.1
XLogP: 3.3
The molecule is a germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has a role as a metabolite. It is an organic heterobicyclic compound, a gamma-lactone, a diol and a germacrane sesquiterpenoid.
IUPAC name: (3aS,4R,5E,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILES: C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][/C][=C][Branch1][C][/C][C@@H1][Branch1][C][O][C][C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7-/t11-,12+,13-,14-/m0/s1
Topological polar surface area: 66.8
XLogP: 0.6
The molecule is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol.
IUPAC name: 2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(OC2O[C@H](COC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12
SELFIES: [O][=C][C][Branch2][Ring2][=Branch1][O][C][O][C@H1][Branch2][Ring1][C][C][O][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1]
InChI: InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25?,26?/m1/s1
Topological polar surface area: 185.0
XLogP: -0.8
The molecule is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol.
IUPAC name: S-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanethioate
SMILES: CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
Topological polar surface area: 117.0
XLogP: 3.6
The molecule is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of anthracenes, a C-glycosyl compound and a polyphenol.
IUPAC name: [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[(9R)-5,9,10-trihydroxy-7-methyl-4-oxo-2,3-dihydroanthracen-9-yl]oxan-2-yl] acetate
SMILES: CC(=O)O[C@@H]1O[C@@H]([C@]2(O)C3=CCCC(=O)C3=C(O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch2][Ring2][Branch1][C@][Branch1][C][O][C][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C22H24O10/c1-8-6-11-15(13(25)7-8)16(26)14-10(4-3-5-12(14)24)22(11,30)20-18(28)17(27)19(29)21(32-20)31-9(2)23/h4,6-7,17-21,25-30H,3,5H2,1-2H3/t17-,18-,19-,20-,21-,22+/m1/s1
Topological polar surface area: 174.0
XLogP: -1.0
The molecule is a imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group. It is an imidazolidine-2,4-dione, a secondary alcohol and a monocarboxylic acid.
IUPAC name: 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILES: O=C(O)CCCCCCC1C(O)=NC(=O)N1CCC(O)C1CCCCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
Topological polar surface area: 107.0
XLogP: 2.9