introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid and a 26-hydroxy steroid. It derives from a castasterone.
IUPAC name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES: CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
Topological polar surface area: 118.0
XLogP: 3.5
The molecule is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-).
IUPAC name: (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
SMILES: O=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
Topological polar surface area: 162.0
XLogP: -3.4
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-heptadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1
Topological polar surface area: 125.0
XLogP: 13.5
The molecule is a steroid acid resulting from the formal oxidation of the formyl group of 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol to the corresponding carboxylic acid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol. It is a conjugate acid of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate.
IUPAC name: (3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][S][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1
Topological polar surface area: 57.5
XLogP: 8.1
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][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][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][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][=Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48?,49-,50+,51+,52+,53+,54+,55-,56+,57-,58?,59+,60+,62?/m0/s1
Topological polar surface area: 442.0
XLogP: 8.3
The molecule is a member of the class of piperazines that is piperazine in which the pro-S hydrogens at positions 2 and 5 have each been replaced by a p-hydroxybenzyl group. It is a secondary amino compound, a polyphenol and a member of piperazines. It is a conjugate base of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+).
IUPAC name: 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol
SMILES: Oc1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)CN2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][C][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][=C][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H22N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,15-16,19-22H,9-12H2/t15-,16-/m0/s1
Topological polar surface area: 64.5
XLogP: 2.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose 5-phosphate.
IUPAC name: [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 142.0
XLogP: -3.8
The molecule is a lignan that is (+)-lariciresinol substituted by additional methoxy groups at positions 5 and 5'. It has been isolated from them stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a (+)-lariciresinol.
IUPAC name: 4-[[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
SMILES: COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][P][C][C@H1][C][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Ring1][S][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1
Topological polar surface area: 107.0
XLogP: 2.3
The molecule is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is a N-acylglycine and a member of pyridines.
IUPAC name: 2-[(2-pyridin-4-ylacetyl)amino]acetic acid
SMILES: O=C(O)CN=C(O)Cc1ccncc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)5-7-1-3-10-4-2-7/h1-4H,5-6H2,(H,11,12)(H,13,14)
Topological polar surface area: 79.3
XLogP: -0.3
The molecule is an N-acylglycine in which the acyl group is specified as hexanoyl. It has a role as a metabolite. It is a conjugate acid of a N-hexanoylglycinate.
IUPAC name: 2-(hexanoylamino)acetic acid
SMILES: CCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
Topological polar surface area: 66.4
XLogP: 1.0
The molecule is a diterpenoid isolated from Caryopteris divaricata. It has a role as a plant metabolite. It is a furofuran, a diterpenoid, an acetate ester, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(3S,4R,4aS,5R,7S,8R,8aS)-8-[(3aR,5R,6aR)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@@](C)([C@H]3C[C@@H]4C=CO[C@@H]4O3)[C@@H]1CC[C@H](OC(C)=O)[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][=N][C@H1][C][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][N][C][O][Ring1][Ring1]
InChI: InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
Topological polar surface area: 110.0
XLogP: 2.6
The molecule is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite.
IUPAC name: 2-(1H-indol-3-yl)ethanol
SMILES: OCCc1c[nH]c2ccccc12
SELFIES: [O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Topological polar surface area: 36.0
XLogP: 1.8
The molecule is an organic calcium salt that is the hemicalcium salt of zofenopril. A prodrug for zofenoprilat. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and a vasodilator agent. It contains a zofenopril(1-).
IUPAC name: calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILES: C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].[Ca+2]
SELFIES: [C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1].[C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1].[Ca+2]
InChI: InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
Topological polar surface area: 256.0
The molecule is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.
IUPAC name: (2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
SELFIES: [N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][F]
InChI: InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
Topological polar surface area: 119.0
XLogP: 0.9
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of Chrome fast yellow 8GL (acid form). It is an organosulfonate oxoanion and a monohydroxybenzoate. It is a conjugate base of a Chrome fast yellow 8GL (acid form).
IUPAC name: 6-amino-2-(3-carboxy-4-oxidophenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILES: Nc1c(S(=O)(=O)O)cc2c3c(cccc13)C(=O)N(c1ccc([O-])c(C(=O)[O-])c1)C2=O
SELFIES: [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C19H12N2O8S/c20-16-9-2-1-3-10-15(9)12(7-14(16)30(27,28)29)18(24)21(17(10)23)8-4-5-13(22)11(6-8)19(25)26/h1-7,22H,20H2,(H,25,26)(H,27,28,29)/p-2
Topological polar surface area: 189.0
XLogP: 2.6
The molecule is zwitterionic form of homocysteine 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 L-glutamic 5-semialdehyde.
IUPAC name: (2S)-2-azaniumyl-5-oxopentanoate
SMILES: N[C@@H](CCC=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch1][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 84.8
XLogP: -2.9
The molecule is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has a role as an antigen and an epitope.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[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][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][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][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][Ring2][=Branch2][O]
InChI: InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1
Topological polar surface area: 316.0
XLogP: -6.9
The molecule is a fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units. It has a role as an antineoplastic agent and a bacterial metabolite.
IUPAC name: (2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
SMILES: OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring1][Branch1][O][C][C@H1][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.0
The molecule is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It derives from a 2-phenylethanol.
IUPAC name: 2-(2-hydroxyethyl)phenol
SMILES: OCCc1ccccc1O
SELFIES: [O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2
Topological polar surface area: 40.5
XLogP: 1.2
The molecule is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a decaprenol phosphate.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+
Topological polar surface area: 72.4
XLogP: 16.5
The molecule is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-25-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-18-methoxypentacos-16-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COC(/C=C/CCCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)N)CCCCCCCC1NCCc2cc(O)c(O)cc21
SELFIES: [C][O][C][Branch2][Ring2][N][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][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][C][N][C][C][C][C][C][C][C][C][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C41H72N2O9/c1-29(42)36(51-41-40(49)39(48)38(47)37(28-44)52-41)23-19-15-10-8-6-4-3-5-7-9-12-16-20-31(50-2)21-17-13-11-14-18-22-33-32-27-35(46)34(45)26-30(32)24-25-43-33/h16,20,26-27,29,31,33,36-41,43-49H,3-15,17-19,21-25,28,42H2,1-2H3/b20-16+/t29-,31?,33?,36-,37-,38+,39+,40-,41-/m1/s1
Topological polar surface area: 187.0
XLogP: 7.2
The molecule is the 4-O-feruloyl derivative of D-quinic acid. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid. It is a conjugate acid of a 4-O-feruloyl-D-quinate.
IUPAC name: (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILES: COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1
Topological polar surface area: 154.0
XLogP: -0.1
The molecule is a branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is a branched-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.
IUPAC name: (E)-2,4,6-trimethyltetracos-2-enoic acid
SMILES: CCCCCCCCCCCCCCCCCCC(C)CC(C)/C=C(\C)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/b26-23+
Topological polar surface area: 37.3
XLogP: 12.3
The molecule is a member of the class of pyrroles carrying cyano and 2,3-dichlorophenyl substituents at positions 3 and 4 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrroles, a nitrile and a dichlorobenzene.
IUPAC name: 4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile
SMILES: N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl
SELFIES: [N][#C][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H
Topological polar surface area: 39.6
XLogP: 4.3
The molecule is an indane substituted at position 7 by a methyl group and at position 4 by a 3-(isopropylamino)-2-hydroxybutoxy group (the 2R,3S-diastereomer). It has a role as a beta-adrenergic antagonist. It is a member of indanes, an aromatic ether, a secondary alcohol and a secondary amino compound.
IUPAC name: (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
SMILES: Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
SELFIES: [C][C][=C][C][=C][Branch1][P][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][C][C][C][=C][Ring1][S][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m0/s1
Topological polar surface area: 41.5
XLogP: 3.3