introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic amino acid derivative, an aromatic ether and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.
IUPAC name: 2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxyquinolin-6-yl)propanoic acid
SMILES: O=C(O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)N=C(O)c1c(Cl)cccc1Cl
SELFIES: [O][=C][Branch1][C][O][C][Branch2][Ring1][O][C][C][=C][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring1][P][N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)
Topological polar surface area: 88.5
XLogP: 6.2
The molecule is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.
IUPAC name: 3,5-dimethoxybenzoic acid
SMILES: COc1cc(OC)cc(C(=O)O)c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O]
InChI: InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
Topological polar surface area: 55.8
XLogP: 2.2
The molecule is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate.
IUPAC name: 5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILES: O=C(O)C1=CC=CC(O)C1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)
Topological polar surface area: 77.8
XLogP: -0.3
The molecule is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
IUPAC name: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES: CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3
Topological polar surface area: 59.3
XLogP: 5.8
The molecule is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114鈩? for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and a buffer. It is an acetate salt and an ammonium salt.
IUPAC name: azanium;acetate
SMILES: CC(=O)O.N
SELFIES: [C][C][=Branch1][C][=O][O].[N]
InChI: InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
Topological polar surface area: 41.1
The molecule is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.
IUPAC name: [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)c1cnccn1)B(O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O]
InChI: InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
Topological polar surface area: 124.0
The molecule is a very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate.
IUPAC name: (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-25H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 8.1
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It contains a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole nitrate.
IUPAC name: 1-[(2S)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)/t19-;/m1./s1
Topological polar surface area: 121.0
The molecule is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a terpene lactone, a pentacyclic triterpenoid and an epsilon-lactone. It derives from a friedelin.
IUPAC name: (1S,2R,5R,10R,11S,14R,15S,20R,21S)-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
SMILES: C[C@H]1OC(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
SELFIES: [C][C@H1][O][C][=Branch1][C][=O][C][C][C@@H1][C@][Ring1][Branch2][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][=C][C]
InChI: InChI=1S/C30H50O2/c1-20-27(5)12-11-22-28(6,21(27)9-10-24(31)32-20)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
Topological polar surface area: 26.3
XLogP: 9.6
The molecule is a dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It derives from a valerate. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.
IUPAC name: (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate
SMILES: CCC[C@H](N[C@H](C)C(=O)[O-])C(=O)O
SELFIES: [C][C][C][C@H1][Branch1][O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1
Topological polar surface area: 89.5
XLogP: -1.0
The molecule is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen.
IUPAC name: [4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILES: CCN(CC)c1ccc(C(C2=CC(=O)C(S(=O)(=O)O)=CC2=S(=O)(O)O)=C2C=CC(=[N+](CC)CC)C=C2)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Branch1][Ring1][C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=S][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1
Topological polar surface area: 152.0
XLogP: 3.8
The molecule is an aromatic amide that is 2,6-dimethylaniline in which the two amino hydrogens are replaced by chloroacetyl and 2-oxotetrahydrofuran-3-yl groups It is an aromatic amide, an organochlorine compound, a butan-4-olide and a tertiary carboxamide.
IUPAC name: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide
SMILES: Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][C][C][O][C][Ring1][Branch1][=O]
InChI: InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3
Topological polar surface area: 46.6
XLogP: 2.7
The molecule is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a cytidine 5'-phosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=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][Branch1][C][O][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 175.0
XLogP: -3.4
The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
IUPAC name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CCCN)N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](Cc2ccccc2)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][#Branch1][#Branch2][O]
InChI: InChI=1S/C68H88N14O13/c1-38(2)31-49-61(88)80-54(34-41-17-9-6-10-18-41)68(95)82-30-14-22-55(82)66(93)79-52(35-43-37-72-46-20-12-11-19-45(43)46)63(90)77-50(32-40-15-7-5-8-16-40)62(89)78-53(36-57(71)85)64(91)73-48(27-28-56(70)84)60(87)76-51(33-42-23-25-44(83)26-24-42)65(92)81-58(39(3)4)67(94)74-47(21-13-29-69)59(86)75-49/h5-12,15-20,23-26,37-39,47-55,58,72,83H,13-14,21-22,27-36,69H2,1-4H3,(H2,70,84)(H2,71,85)(H,73,91)(H,74,94)(H,75,86)(H,76,87)(H,77,90)(H,78,89)(H,79,93)(H,80,88)(H,81,92)/t47-,48-,49-,50+,51-,52-,53-,54+,55-,58-/m0/s1
Topological polar surface area: 430.0
XLogP: 2.9
The molecule is a nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has a role as a bacterial metabolite, an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor and an antimicrobial agent. It is a monosaccharide derivative, a phosphoramidate ester and a nucleotide conjugate. It derives from a D-galactose and an adenosine 5'-monophosphate.
IUPAC name: [(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(2R,3R,4S,5R)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid
SMILES: CC(C)[C@@H](O)[C@H](O)C(O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NP(=O)(O)OC4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][=N][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring2][#C][N][C][=N][C][=C][Branch2][Ring1][=N][N][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H36N6O17P2/c1-7(2)11(31)14(34)20(37)27-46(38,39)42-4-9-12(32)15(35)21(43-9)28-6-25-10-18(23-5-24-19(10)28)26-47(40,41)45-22-16(36)13(33)17(44-22)8(30)3-29/h5-9,11-17,21-22,29-36H,3-4H2,1-2H3,(H2,27,37,38,39)(H2,23,24,26,40,41)/t8-,9-,11-,12-,13-,14+,15-,16-,17+,21-,22?/m1/s1
Topological polar surface area: 358.0
XLogP: -6.0
The molecule is a member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 and a methoxy group at position 2' (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene, a member of hydroxyisoflavans and a methoxyisoflavan.
IUPAC name: (3R,4S)-3-(2-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-4-ol
SMILES: COc1ccccc1[C@@H]1COc2cc(C)ccc2[C@H]1O
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][O]
InChI: InChI=1S/C17H18O3/c1-11-7-8-13-16(9-11)20-10-14(17(13)18)12-5-3-4-6-15(12)19-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+/m0/s1
Topological polar surface area: 38.7
XLogP: 2.9
The molecule is an organic anion that is the conjugate base of 1,1-diethyl-2-hydroxy-3-oxotriazane, obtained by deprotonation of the N-hydroxy group. It is a conjugate base of a 1,1-diethyl-2-hydroxy-3-oxotriazane.
IUPAC name: N-(diethylamino)-N-oxidonitrous amide
SMILES: CCN(CC)N([O-])N=O
SELFIES: [C][C][N][Branch1][Ring1][C][C][N][Branch1][C][O-1][N][=O]
InChI: InChI=1S/C4H10N3O2/c1-3-6(4-2)7(9)5-8/h3-4H2,1-2H3/q-1
Topological polar surface area: 59.0
XLogP: 0.6
The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of thiadiazoles, an organochlorine compound and a thiadiazole antifungal agent.
IUPAC name: 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
SMILES: CCOc1nc(C(Cl)(Cl)Cl)ns1
SELFIES: [C][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][S][Ring1][=Branch2]
InChI: InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
Topological polar surface area: 63.2
XLogP: 2.5
The molecule is pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety. It is a conjugate base of a 5-hydroxythiophene-2-carbonyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(5-oxidothiophene-2-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][S][Ring1][=Branch1]
InChI: InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 452.0
XLogP: -3.7
The molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a dicarboxylic acid monoester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. It is a conjugate acid of a beta-D-glucosyl crocetin(1-).
IUPAC name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILES: CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][=N][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][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/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1
Topological polar surface area: 154.0
XLogP: 3.6
The molecule is a pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8. It has a role as an antineoplastic agent and a plant metabolite.
IUPAC name: 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Topological polar surface area: 72.4
XLogP: 3.0
The molecule is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
IUPAC name: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(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]1OC(OC[C@H]2O[C@@H](O)[C@H](OC3O[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][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C][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][Ring2][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 member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromenes, an aromatic ether, a beta-hydroxy ketone and an aromatic ketone.
IUPAC name: (3R)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxybutan-1-one
SMILES: COc1cc2c(c(OC)c1C(=O)C[C@@H](C)O)C=CC(C)(C)O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C]
InChI: InChI=1S/C17H22O5/c1-10(18)8-12(19)15-14(20-4)9-13-11(16(15)21-5)6-7-17(2,3)22-13/h6-7,9-10,18H,8H2,1-5H3/t10-/m1/s1
Topological polar surface area: 65.0
XLogP: 2.2
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(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][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/C41H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-22-25-28-31-34-38(2)3/h32,35,38-40,43-44H,4-31,33-34,36-37H2,1-3H3,(H,42,45)/b35-32+/t39-,40+/m0/s1
Topological polar surface area: 69.6
XLogP: 16.4
The molecule is a primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol and a primary allylic alcohol.
IUPAC name: (E)-hex-2-en-1-ol
SMILES: CCC/C=C/CO
SELFIES: [C][C][C][/C][=C][/C][O]
InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
Topological polar surface area: 20.2
XLogP: 1.4