introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide.
IUPAC name: (3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1
Topological polar surface area: 107.0
XLogP: 0.5
The molecule is a stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has a role as a phytoalexin, an antioxidant and a glioma-associated oncogene inhibitor. It is a stilbenol, a polyphenol and a member of resorcinols.
IUPAC name: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
Topological polar surface area: 60.7
XLogP: 3.1
The molecule is a CDP-D-abequose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-alpha-D-abequose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 266.0
XLogP: -4.8
The molecule is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-R hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
IUPAC name: 2-[(1R,4R,6R)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILES: C=C(C)[C@@H]1C[C@@H](O)C(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][Branch1][C][C][=C][C@H1][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][N][O]
InChI: InChI=1S/C21H30O3/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h9-11,16-18,22-24H,2,5-8,12H2,1,3-4H3/t16-,17+,18+/m0/s1
Topological polar surface area: 60.7
XLogP: 5.2
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanethioate
SMILES: C[C@H](C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1
Topological polar surface area: 426.0
XLogP: -2.2
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-1-enoxy]propyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,36-33-/t40-/m1/s1
Topological polar surface area: 122.0
XLogP: 13.6
The molecule is a C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and an aspartate. It is a conjugate base of an aspartate(1-).
IUPAC name: 2-aminobutanedioate
SMILES: NC(CC(=O)[O-])C(=O)[O-]
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2
Topological polar surface area: 106.0
XLogP: -2.6
The molecule is a hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a bacteriohopane-32,33,34,35-tetrol.
IUPAC name: (2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
SMILES: C[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([C@H](C)CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H]5CC[C@]43C)[C@@]2(C)C1
SELFIES: [C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][S][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][O][C][C@@][Ring2][Ring1][S][Branch1][C][C][C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36-/m1/s1
Topological polar surface area: 80.9
XLogP: 9.4
The molecule is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone.
IUPAC name: 2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILES: O=C1c2ccccc2C(=O)c2cc(CO)c(O)cc21
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C15H10O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
Topological polar surface area: 74.6
XLogP: 2.2
The molecule is a (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an indolmycenic acid.
IUPAC name: (2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
SMILES: C[C@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1
Topological polar surface area: 76.2
XLogP: 2.4
The molecule is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a 4-methylene-L-glutamine.
IUPAC name: (2S)-2-azaniumyl-4-carbamoylpent-4-enoate
SMILES: C=C(C[C@H](N)C(=O)O)C(=N)O
SELFIES: [C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1
Topological polar surface area: 111.0
XLogP: -2.9
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyheptacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[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][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][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/C44H87NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-43(48)44(49)45-41(39-46)42(47)37-34-31-28-26-23-24-27-30-33-36-40(2)3/h34,37,40-43,46-48H,4-33,35-36,38-39H2,1-3H3,(H,45,49)/b37-34+/t41-,42+,43?/m0/s1
Topological polar surface area: 89.8
XLogP: 17.3
The molecule is a leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 12-oxo-6-trans-leukotriene B4.
IUPAC name: (5S,6E,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoate
SMILES: CCCCC/C=C\CC(=O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t19-/m1/s1
Topological polar surface area: 77.4
XLogP: 4.7
The molecule is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6)-acetyl-N(6)-hydroxy-L-lysine.
IUPAC name: (2S)-6-[acetyl(hydroxy)amino]-2-azaniumylhexanoate
SMILES: CC(=O)N(O)CCCC[C@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.6
The molecule is a linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[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]3O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][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][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)25(57-32-24(49)27(16(41)9(3-35)54-32)59-30-22(47)18(43)14(39)8(2-34)53-30)11(5-37)55-29(13)51-6-12-15(40)19(44)23(48)31(56-12)58-26-10(4-36)52-28(50)21(46)20(26)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28?,29-,30-,31+,32+/m1/s1
Topological polar surface area: 436.0
XLogP: -10.6
The molecule is a 2-hydroxyphenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-o-tyrosine.
IUPAC name: (2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccccc1O)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/t7-/m0/s1
Topological polar surface area: 83.6
XLogP: -1.8
The molecule is a glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds. It is an oligosaccharide and a glucotetraose.
IUPAC name: (2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[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@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(29)13(33)14(34)22(40-5)44-19-11(31)7(3-27)42-24(16(19)36)45-20-12(32)8(4-28)41-23(17(20)37)43-18-10(30)6(2-26)39-21(38)15(18)35/h5-38H,1-4H2/t5-,6-,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: -7.4
The molecule is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
IUPAC name: [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c(O)c2C)C(=O)c2ccc(O)cc2C3=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][S][=O][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][C][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1
Topological polar surface area: 239.0
XLogP: -0.2
The molecule is a pyridinium salt, a tertiary amine and an organic iodide salt. It has a role as a fluorochrome. It contains a 2-[4-(dimethylamino)styryl]-1-methylpyridinium.
IUPAC name: N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;iodide
SMILES: CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1.[I-]
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][=C][Ring1][#C].[I-1]
InChI: InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1
Topological polar surface area: 7.1
The molecule is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a propyromazine.
IUPAC name: 2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenothiazin-10-ylpropan-1-one;bromide
SMILES: CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCC1.[Br-]
SELFIES: [C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[Br-1]
InChI: InChI=1S/C20H23N2OS.BrH/c1-15(22(2)13-7-8-14-22)20(23)21-16-9-3-5-11-18(16)24-19-12-6-4-10-17(19)21;/h3-6,9-12,15H,7-8,13-14H2,1-2H3;1H/q+1;/p-1
Topological polar surface area: 45.6
The molecule is a diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an isopimarane.
IUPAC name: (1S,4aR,4bS,7S,10aR)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: C[C@]1(CCO)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
SELFIES: [C][C@][Branch1][Ring2][C][C][O][C][C][C@H1][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@][Ring1][=Branch1][Branch1][C][C][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H32O3/c1-18(11-12-21)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(22)23/h5,15-16,21H,4,6-13H2,1-3H3,(H,22,23)/t15-,16+,18+,19+,20-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.2
The molecule is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-11-enoate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1
Topological polar surface area: 152.0
XLogP: 12.6
The molecule is a member of the class of indanes that is indan-5-ol substituted by a methoxy group at position 6. It is a member of indanes, an aromatic ether and a member of phenols. It derives from an indan-5-ol.
IUPAC name: 6-methoxy-2,3-dihydro-1H-inden-5-ol
SMILES: COc1cc2c(cc1O)CCC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C10H12O2/c1-12-10-6-8-4-2-3-7(8)5-9(10)11/h5-6,11H,2-4H2,1H3
Topological polar surface area: 29.5
XLogP: 2.4
The molecule is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
IUPAC name: (2S,3S,4R,5S,6R)-2-methyl-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)6(15)9(18)12(20-3)22-10-4(2-13)21-11(19)8(17)7(10)16/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8+,9-,10+,11-,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.2
The molecule is an indolecarboxylic acid in which the carboxy group is the only substituent and is located at position 5. It has a role as a plant metabolite.
IUPAC name: 1H-indole-5-carboxylic acid
SMILES: O=C(O)c1ccc2[nH]ccc2c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
Topological polar surface area: 53.1
XLogP: 1.5