introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](C)CC(=O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][Branch2][O][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O-1]
InChI: InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,15-/m1/s1
Topological polar surface area: 233.0
XLogP: -4.0
The molecule is a branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,4-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](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[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]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][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][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][S][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/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+/m1/s1
Topological polar surface area: 504.0
XLogP: -12.1
The molecule is a phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from Lepisorus contortus, it exhibits inhibitory activities against aromatase and NF-kappaB. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is an alkyl caffeate ester, a beta-D-glucoside and a phenylethanoid.
IUPAC name: [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](OCCc2ccc(O)cc2)O[C@@H]1CO
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][#C][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring2][Ring1][O][C][O]
InChI: InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1
Topological polar surface area: 225.0
XLogP: -0.3
The molecule is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a guaiane sesquiterpenoid, a gamma-lactone, an organic heterotricyclic compound and a tertiary alcohol.
IUPAC name: (3aS,5R,8S,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one
SMILES: C=C1C(=O)O[C@H]2C[C@@](C)(O)C3=CC[C@](C)(O)[C@@H]3C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch1][C][C@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1
Topological polar surface area: 66.8
XLogP: 0.5
The molecule is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2R)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid and a 3'-hydroxyflavonoid.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
SELFIES: [O][=C][C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][S]
InChI: InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1
Topological polar surface area: 203.0
XLogP: 0.5
The molecule is an N-acyl-15-methylhexadedcasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]heptacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C44H87NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33-36-39-44(48)45-42(40-46)43(47)38-35-32-29-26-24-25-28-31-34-37-41(2)3/h35,38,41-43,46-47H,4-34,36-37,39-40H2,1-3H3,(H,45,48)/b38-35+/t42-,43+/m0/s1
Topological polar surface area: 69.6
XLogP: 18.0
The molecule is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a petunidin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][N][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1
Topological polar surface area: 217.0
The molecule is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is an organic cation and a primary ammonium ion. It is a conjugate acid of an alpha-D-kanosamine.
IUPAC name: [(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]azanium
SMILES: [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
SELFIES: [NH3+1][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1
Topological polar surface area: 118.0
XLogP: -2.8
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Congo corinth (acid form). It is a conjugate base of a Congo corinth (acid form).
IUPAC name: 4-amino-3-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILES: Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4[O-])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12
SELFIES: [N][C][=C][Branch2][Branch1][=Branch1][N][=N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O-1][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring2][=N][Ring1][=Branch1]
InChI: InChI=1S/C32H23N5O7S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44)/p-2
Topological polar surface area: 227.0
XLogP: 5.9
The molecule is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5-phospho-beta-D-ribosyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-).
IUPAC name: [(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][=C][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N][=C][N][Ring2][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 290.0
XLogP: -6.7
The molecule is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivative and a D-glucoside. It derives from a trans-sinapic acid and a tricin 7-O-glucoside.
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc(O)c4c(=O)cc(-c5cc(OC)c(O)c(OC)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][=Branch2][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C][Branch2][Ring2][=C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#C][O]
InChI: InChI=1S/C34H34O16/c1-43-22-7-15(8-23(44-2)29(22)38)5-6-27(37)47-14-26-31(40)32(41)33(42)34(50-26)48-17-11-18(35)28-19(36)13-20(49-21(28)12-17)16-9-24(45-3)30(39)25(10-16)46-4/h5-13,26,31-35,38-42H,14H2,1-4H3/b6-5+/t26-,31-,32+,33-,34?/m1/s1
Topological polar surface area: 229.0
XLogP: 2.5
The molecule is a maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(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](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][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][Ring2][C][O][O][C@@H1][Ring2][Ring1][#C][C][O][O][C@@H1][Ring2][Ring2][#Branch2][C][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(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/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: -11.2
The molecule is a pentacyclic triterpenoid with formula C29H38O5, originally isolated from the stems of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a member of catechols, a cyclic terpene ketone and an enone.
IUPAC name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILES: Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][C]
InChI: InChI=1S/C29H38O5/c1-16-22-17(13-19(31)23(16)32)27(4)10-12-29(6)21-15-26(3,24(33)34)8-7-25(21,2)9-11-28(29,5)20(27)14-18(22)30/h13-14,21,31-32H,7-12,15H2,1-6H3,(H,33,34)/t21-,25-,26-,27+,28-,29+/m1/s1
Topological polar surface area: 94.8
XLogP: 6.6
The molecule is the cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I. It is a conjugate base of a uroporphyrinogen I.
IUPAC name: 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILES: O=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])C2
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][NH1][C][=Branch1][#Branch2][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8
Topological polar surface area: 384.0
XLogP: 5.2
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-2-cyclohexylacetyl]amino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N=C(O)CN)C1CCCCC1)C(O)=NCC(O)=N[C@@H](Cc1ccncc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C71H113N19O28/c1-35(81-69(114)57(88-49(94)29-74)38-9-4-3-5-10-38)61(106)77-30-52(97)84-45(27-37-21-24-76-25-22-37)67(112)86-41(14-13-39(28-73)117-71-60(105)59(104)58(103)47(34-91)118-71)63(108)79-32-50(95)82-43(16-19-54(99)100)65(110)85-42(15-18-48(75)93)64(109)80-33-53(98)90-26-8-12-46(90)68(113)87-40(11-6-7-23-72)62(107)78-31-51(96)83-44(17-20-55(101)102)66(111)89-56(36(2)92)70(115)116/h21-22,24-25,35-36,38-47,56-60,71,91-92,103-105H,3-20,23,26-34,72-74H2,1-2H3,(H2,75,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,114)(H,82,95)(H,83,96)(H,84,97)(H,85,110)(H,86,112)(H,87,113)(H,88,94)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59-,60+,71+/m0/s1
Topological polar surface area: 764.0
XLogP: -16.1
The molecule is an 3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an anabolic androgenic steroid that has been developed for veterinary use. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-Delta(1),Delta(4)-steroid.
IUPAC name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.5
The molecule is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, an antineoplastic agent and a P450 inhibitor. It is a gamma-lactone, a secondary alcohol and a chromanone.
IUPAC name: (2S)-5-hydroxy-6-[(2R)-5-hydroxy-2-methyl-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-6-yl]-2-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]-2,7-dimethyl-3H-chromen-4-one
SMILES: Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@@](C)([C@@H]1OC(=O)C[C@H]1O)O2
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][N][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][N][C@@H1][O][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch1][C][O][Ring1][P][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][N][C@@H1][O][C][=Branch1][C][=O][C][C@H1][Ring1][=Branch1][O][O][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C30H30O11/c1-12-7-19-24(17(33)11-30(4,41-19)28-15(31)9-21(35)39-28)26(37)22(12)14-5-6-18-23(25(14)36)16(32)10-29(3,40-18)27-13(2)8-20(34)38-27/h5-7,13,15,27-28,31,36-37H,8-11H2,1-4H3/t13-,15+,27+,28+,29+,30-/m0/s1
Topological polar surface area: 166.0
XLogP: 3.2
The molecule is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of a methanesulfinate.
IUPAC name: methanesulfinic acid
SMILES: CS(=O)O
SELFIES: [C][S][=Branch1][C][=O][O]
InChI: InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)
Topological polar surface area: 56.5
XLogP: -0.5
The molecule is a 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has a role as an antifungal agent and a fungal metabolite.
IUPAC name: (3R)-3-hydroxybutanenitrile
SMILES: C[C@@H](O)CC#N
SELFIES: [C][C@@H1][Branch1][C][O][C][C][#N]
InChI: InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m1/s1
Topological polar surface area: 44.0
XLogP: -0.3
The molecule is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a fatty amide and a N-acyl-gamma-aminobutyric acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-gamma-aminobutyrate.
IUPAC name: 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 66.4
XLogP: 5.9