introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound.
IUPAC name: 2-(3,5-diiodo-4-oxopyridin-1-yl)acetic acid
SMILES: O=C(O)Cn1cc(I)c(=O)c(I)c1
SELFIES: [O][=C][Branch1][C][O][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
Topological polar surface area: 57.6
XLogP: 1.2
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,6R)-6-hydroxyhept-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#7 and a (2E,6R)-6-hydroxyhept-2-enoic acid.
IUPAC name: (E,6R)-6-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILES: C[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][#Branch2][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C22H27NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-6,8-10,12-14,18-19,22-24H,3,7,11H2,1-2H3,(H,25,26)/b10-6+/t13-,14+,18-,19-,22-/m1/s1
Topological polar surface area: 118.0
XLogP: 2.9
The molecule is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It derives from a stachyose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[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][Ring2][O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][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][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,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: -10.1
The molecule is a tetrapeptide composed of L-asparagine, L-tryptophan, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-aspartic acid and a L-serine.
IUPAC name: (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
SMILES: N=C(O)C[C@H](N)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H28N6O9/c23-12(6-17(24)30)19(33)26-14(5-10-8-25-13-4-2-1-3-11(10)13)20(34)27-15(7-18(31)32)21(35)28-16(9-29)22(36)37/h1-4,8,12,14-16,25,29H,5-7,9,23H2,(H2,24,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37)/t12-,14-,15-,16-/m0/s1
Topological polar surface area: 267.0
XLogP: -5.3
The molecule is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 3-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a tertiary carboxamide, a sulfuric amide, a N-sulfonylurea and an aromatic ether.
IUPAC name: 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
SMILES: COc1cc(OC)nc(N=C(O)NS(=O)(=O)Nc2cccc(C(=O)N(C)C)c2)n1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring2][C][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][=N][Ring2][Ring1][O]
InChI: InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-6-5-7-11(8-10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)
Topological polar surface area: 160.0
XLogP: 1.6
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][Branch1][C][O][C][Branch1][C][O][=N][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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C47H91NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h31,34,38-45,47,49-54H,4-30,32-33,35-37H2,1-3H3,(H,48,55)/b34-31+/t39-,40+,41?,42+,43+,44-,45+,47+/m0/s1
Topological polar surface area: 169.0
XLogP: 14.0
The molecule is the O-diphospho derivative of terpentedienol. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a terpentedienyl diphosphate(3-). It derives from a hydride of a terpentetriene.
IUPAC name: [(E)-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: CC1=CCC[C@H]2[C@](C)(CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](C)CC[C@]12C
SELFIES: [C][C][=C][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][C][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1
Topological polar surface area: 113.0
XLogP: 3.8
The molecule is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a divinyl ether fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It is a conjugate acid of a colneleate.
IUPAC name: (E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid
SMILES: CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\O][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+
Topological polar surface area: 46.5
XLogP: 5.9
The molecule is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of adenosine 5'-monophosphate (AMP). It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 192.0
XLogP: -3.7
The molecule is a branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)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]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][N][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -7.4
The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide and a D-arginine derivative. It is an enantiomer of a N-benzoyl-L-arginine 2-naphthylamide.
IUPAC name: N-[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide
SMILES: N=C(N)NCCC[C@@H](N=C(O)c1ccccc1)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)/t20-/m1/s1
Topological polar surface area: 123.0
XLogP: 2.6
The molecule is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It derives from a platensic acid.
IUPAC name: methyl 3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
SMILES: COC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@H1][C][C@H1][Branch1][O][O][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][C@H1][Ring1][#Branch2][Ring1][S]
InChI: InChI=1S/C18H24O4/c1-16(6-5-14(20)21-3)13(19)4-7-18-9-11-8-12(15(16)18)22-17(11,2)10-18/h4,7,11-12,15H,5-6,8-10H2,1-3H3/t11-,12+,15+,16-,17+,18+/m1/s1
Topological polar surface area: 52.6
XLogP: 2.0
The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substituents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a polyene antibiotic, an enol and a member of pyrrolidin-2-ones.
IUPAC name: (3Z)-3-[(2E,4E,6E,8E)-1-hydroxy-4-methyldeca-2,4,6,8-tetraenylidene]pyrrolidine-2,4-dione
SMILES: C/C=C/C=C/C=C(C)/C=C/C(O)=C1\C(=O)CN=C1O
SELFIES: [C][/C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C15H17NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-9,17H,10H2,1-2H3,(H,16,19)/b4-3+,6-5+,9-8+,11-7+,14-12-
Topological polar surface area: 66.4
XLogP: 3.3
The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (R)-Fasnall.
IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILES: Cc1sc2ncnc(N[C@H]3CCN(Cc4ccccc4)C3)c2c1C
SELFIES: [C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C19H22N4S/c1-13-14(2)24-19-17(13)18(20-12-21-19)22-16-8-9-23(11-16)10-15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3,(H,20,21,22)/t16-/m0/s1
Topological polar surface area: 69.3
XLogP: 4.4
The molecule is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles.
IUPAC name: 1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
SMILES: CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl
SELFIES: [C][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
Topological polar surface area: 30.7
XLogP: 4.4
The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CCC(=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][=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][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/C25H38O8/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/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 134.0
XLogP: 2.3
The molecule is the stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
SMILES: C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C@H1][Branch1][C][O][C][C][=Branch1][O][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
Topological polar surface area: 220.0
XLogP: -1.9
The molecule is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has a role as a juvenile hormone mimic. It is an aromatic ether and a member of pyridines. It derives from a 4-phenoxyphenol.
IUPAC name: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
SMILES: CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1
SELFIES: [C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3
Topological polar surface area: 40.6
XLogP: 4.8
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-eberconazole and nitric acid. It contains a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole nitrate.
IUPAC name: 1-[(2S)-4,6-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]imidazole;nitric acid
SMILES: Clc1cc(Cl)c2c(c1)CCc1ccccc1[C@@H]2n1ccnc1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][N][N][C][=C][N][=C][Ring1][Branch1].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C18H14Cl2N2.HNO3/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22;2-1(3)4/h1-4,7-11,18H,5-6H2;(H,2,3,4)/t18-;/m0./s1
Topological polar surface area: 83.9
The molecule is a primary alcohol that is dihydroconiferyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a monomethoxybenzene, a primary alcohol, a beta-D-glucoside and a monosaccharide derivative. It derives from a dihydroconiferyl alcohol.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol
SMILES: COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][Branch1][C][C][C][O][=C][C][=C][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]
InChI: InChI=1S/C16H24O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h4-5,7,12-21H,2-3,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1
Topological polar surface area: 129.0
XLogP: -1.1
The molecule is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid. It has a role as a human xenobiotic metabolite. It derives from a propionate. It is a conjugate base of a tropic acid.
IUPAC name: 3-hydroxy-2-phenylpropanoate
SMILES: O=C([O-])C(CO)c1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1
Topological polar surface area: 60.4
XLogP: 1.4
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2C(O)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C][Branch1][C][O][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][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)17(32-4)30-3-6-9(23)12(26)15(16(29)31-6)34-18-14(28)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a beta-D-glucoside that is the 4,4'-bis(beta-D-glucosyl) derivative of (-)-syringaresinol. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It derives from a (-)-syringaresinol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Branch1][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][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]
InChI: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
Topological polar surface area: 254.0
XLogP: -1.4
The molecule is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols.
IUPAC name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+
Topological polar surface area: 40.5
XLogP: 7.4