introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino hexasaccharide consisting of N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with (1->3)-, (1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][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][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C40H68N2O31/c1-9(49)41-17-22(54)19(51)11(3-43)64-36(17)72-33-20(52)12(4-44)66-40(28(33)60)71-32-16(8-48)68-38(27(59)25(32)57)69-30-15(7-47)67-37(18(23(30)55)42-10(2)50)73-34-21(53)13(5-45)65-39(29(34)61)70-31-14(6-46)63-35(62)26(58)24(31)56/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38+,39+,40-/m1/s1
Topological polar surface area: 524.0
XLogP: -12.2
The molecule is a hydroxy fatty acid anion that is the conjugate base of (S,S)-9,10-dihydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (S,S)-9,10-dihydroxyoctadecanoic acid.
IUPAC name: (9S,10S)-9,10-dihydroxyoctadecanoate
SMILES: CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1
Topological polar surface area: 80.6
XLogP: 5.8
The molecule is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and an apoptosis inhibitor. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][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][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
Topological polar surface area: 160.0
XLogP: 4.3
The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a decanoate ester.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl decanoate
SMILES: CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-17-37(44)48-27-36-38(45)39(46)40(47)41(50-36)49-31-22-24-42(5)30(26-31)18-19-32-34-21-20-33(29(4)16-14-15-28(2)3)43(34,6)25-23-35(32)42/h18,28-29,31-36,38-41,45-47H,7-17,19-27H2,1-6H3/t29-,31+,32+,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-/m1/s1
Topological polar surface area: 105.0
XLogP: 11.0
The molecule is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinolone, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.
IUPAC name: 1H-quinoline-2,4-dione
SMILES: O=C1CC(O)=Nc2ccccc21
SELFIES: [O][=C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
InChI: InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,10,12)
Topological polar surface area: 46.2
XLogP: 0.8
The molecule is a mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3OC(O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[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@@H1][C@@H1][Branch2][Branch1][=N][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch2][Ring2][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][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@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-11(35)16(40)21(45)27(50-6)55-24-19(43)13(37)8(3-33)52-29(24)48-5-10-15(39)18(42)23(26(47)49-10)54-30-25(20(44)14(38)9(4-34)53-30)56-28-22(46)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -9.5
The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 2.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@H]3C)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][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][Branch1][C][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][O][C@H1][Ring2][Ring1][#C][C][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][#Branch1][Ring2][O]
InChI: InChI=1S/C49H82N2O38/c1-11-36(41(88-44-32(70)28(66)24(62)16(6-53)80-44)35(73)46(78-11)86-38-18(8-55)79-42(74)31(69)30(38)68)84-47-34(72)40(26(64)17(7-54)81-47)87-43-22(51-13(3)58)27(65)37(19(9-56)82-43)85-45-33(71)29(67)25(63)20(83-45)10-77-49(48(75)76)4-14(59)21(50-12(2)57)39(89-49)23(61)15(60)5-52/h11,14-47,52-56,59-74H,4-10H2,1-3H3,(H,50,57)(H,51,58)(H,75,76)/t11-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40-,41-,42+,43-,44+,45-,46+,47-,49+/m0/s1
Topological polar surface area: 640.0
XLogP: -14.2
The molecule is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has a role as an antitrichomonal drug, a prodrug, an antibacterial drug, an antimicrobial agent, an antiparasitic agent, a xenobiotic, an environmental contaminant and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a primary alcohol. It is a conjugate base of a metronidazole(1+).
IUPAC name: 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILES: Cc1ncc([N+](=O)[O-])n1CCO
SELFIES: [C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O]
InChI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
Topological polar surface area: 83.9
XLogP: 0.0
The molecule is a dihydroxy monocarboxylic acid that is 12-hydroxylauric acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 12-hydroxylauric acid.
IUPAC name: (3R)-3,12-dihydroxydodecanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)/t11-/m1/s1
Topological polar surface area: 77.8
XLogP: 2.0
The molecule is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a photosensitizing agent. It is a member of carbazoles and an organochlorine compound.
IUPAC name: 2-(6-chloro-9H-carbazol-2-yl)propanoic acid
SMILES: CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
Topological polar surface area: 53.1
XLogP: 4.0
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
IUPAC name: (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)CN=C(O)[C@@H](N)CCC(=O)O)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C23H31N7O5/c24-17(9-10-20(32)33)21(34)28-13-19(31)30-18(6-3-11-27-23(25)26)22(35)29-16-8-7-14-4-1-2-5-15(14)12-16/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13,24H2,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H4,25,26,27)/t17-,18-/m0/s1
Topological polar surface area: 215.0
XLogP: -3.1
The molecule is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone.
IUPAC name: 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione;dihydrate
SMILES: O.O.O=C1C(O)=C(O)C(=O)C(O)=C1O
SELFIES: [O].[O].[O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C6H4O6.2H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;2*1H2
Topological polar surface area: 117.0
The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.
IUPAC name: [4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(2-hydroxyphenyl)methanone
SMILES: O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
SELFIES: [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][NH1][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][N][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][Branch1][C][Cl][=C][Ring1][#C][Cl]
InChI: InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H
Topological polar surface area: 95.3
XLogP: 8.0
The molecule is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
IUPAC name: (4S,5E,7S,10S,13R)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
SMILES: C=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@@H]1O)C(=O)O2
SELFIES: [C][=C][C][C@@H1][C][=C][Branch2][Ring1][=C][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][/C][=C][/C@@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17+,19+,20-/m1/s1
Topological polar surface area: 87.0
XLogP: 1.7
The molecule is a seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created.
IUPAC name: (2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenal
SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=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][=O]
InChI: InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+
Topological polar surface area: 17.1
XLogP: 6.8
The molecule is a member of the class of dihydrochalcones that is alpha-hydroxydihydrochalcone substituted by hydroxy groups at positions 4 and 4', a methoxy group at position 2' and a prenyl group at position 5'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydrochalcones, a member of phenols, a monomethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone.
IUPAC name: (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES: COc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1
Topological polar surface area: 87.0
XLogP: 4.1
The molecule is a steroid glucuronide anion that is the conjugate base of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 140.0
XLogP: 3.5
The molecule is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12+,13-,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is an organic cation obtained by protonation of the tertiary amino group of triethanolamine. It has a role as a buffer. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a triethanolamine.
IUPAC name: tris(2-hydroxyethyl)azanium
SMILES: OCC[NH+](CCO)CCO
SELFIES: [O][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][O]
InChI: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1
Topological polar surface area: 65.099
XLogP: -1.0
The molecule is a class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is a class II yanuthone, an enol ether and a secondary alcohol. It derives from a (2-trans,6-trans)-farnesol.
IUPAC name: (1R,5S,6R)-5-hydroxy-4-methoxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES: COC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C@][Branch2][Ring1][=Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][O][C@@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C22H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(25-5)20(24)21(22)26-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22+/m1/s1
Topological polar surface area: 59.1
XLogP: 4.4