introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. It is a biomacromolecule and a polysaccharide derivative. It contains an ADP-D-ribose.
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]6O[C@@H](O)[C@H](O)[C@@H]6O)O[C@H]5n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)O[C@H]3n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[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][Branch2][N][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][#Branch2][C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Branch1][P][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][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][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@H1][Ring2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Ring2][Branch1][N][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=N][O][C@@H1][Branch1][C][O][C@H1][Ring2][#Branch1][#C][O]
InChI: InChI=1S/C45H65N15O40P6/c46-34-19-37(52-7-49-34)58(10-55-19)40-28(67)22(61)13(90-40)1-84-101(72,73)98-103(76,77)86-3-15-24(63)30(69)44(94-15)97-33-27(66)18(92-42(33)60-12-57-21-36(48)51-9-54-39(21)60)6-89-106(82,83)100-104(78,79)87-4-16-25(64)31(70)45(95-16)96-32-26(65)17(91-41(32)59-11-56-20-35(47)50-8-53-38(20)59)5-88-105(80,81)99-102(74,75)85-2-14-23(62)29(68)43(71)93-14/h7-18,22-33,40-45,61-71H,1-6H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,46,49,52)(H2,47,50,53)(H2,48,51,54)/t13-,14-,15-,16-,17-,18-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,40-,41-,42-,43-,44+,45+/m1/s1
Topological polar surface area: 812.0
XLogP: -16.5
The molecule is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 4-hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(2-).
IUPAC name: (2S)-2-azaniumyl-4-hydroxypentanedioate
SMILES: N[C@@H](CC(O)C(=O)O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1
Topological polar surface area: 128.0
XLogP: -2.8
The molecule is a tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.
IUPAC name: (2S)-2-[[(2S)-2-amino-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N)CCCCN=C(O)[C@@H](N)CCS)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][#Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H26N4O4S/c1-8(13(20)21)17-12(19)9(14)4-2-3-6-16-11(18)10(15)5-7-22/h8-10,22H,2-7,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-/m0/s1
Topological polar surface area: 149.0
XLogP: -3.5
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose. It is a conjugate acid of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-).
IUPAC name: [(2R,3R,4S,5S,6R)-3-acetamido-5-azaniumyl-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](N)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1
Topological polar surface area: 293.0
XLogP: -6.6
The molecule is an arenesulfonic acid that is 5,6-dihydronaphthalene-2-sulfonic acid bearing hydroxyimino and oxo substituents at positions 5 and 6 respectively. The trisodium-iron(3+) salt is the biological stain 'naphthol green B'. It is an arenesulfonic acid, a ketoxime and a naphthalenone. It is a conjugate acid of a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate.
IUPAC name: 6-hydroxy-5-nitrosonaphthalene-2-sulfonic acid
SMILES: O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12
SELFIES: [O][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][Ring1][#Branch2]
InChI: InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)
Topological polar surface area: 112.0
XLogP: 1.0
The molecule is a hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has a role as an immunomodulator, an antineoplastic agent and a metabolite. It is a hydroxyisoflavone, an oxacycle and an organic heterotricyclic compound.
IUPAC name: 9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][=C][Branch1][O][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][#Branch1][O][C][O][Ring1][Branch2]
InChI: InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
Topological polar surface area: 85.2
XLogP: 2.8
The molecule is a monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether. It is an aromatic ether and a monocarboxylic acid.
IUPAC name: 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
SMILES: CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
Topological polar surface area: 46.5
XLogP: 4.9
The molecule is a disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a cellobiose. It is a conjugate acid of a 3-O-beta-D-glucosyl-D-glucuronate.
IUPAC name: (2S,3R,4S,5R)-2,3,5-trihydroxy-6-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILES: O=C[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7+,8-,9+,10+,12-/m0/s1
Topological polar surface area: 214.0
XLogP: -4.8
The molecule is a very long-chain omega-3 fatty acid that is triacontapentaenoic acid having five double bonds located at positions 15, 18, 21, 24 and 27 (the 15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate.
IUPAC name: (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-29H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 11.0
The molecule is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is a conjugate base of a (S)-3-hydroxyisobutyric acid. It is an enantiomer of a (R)-3-hydroxyisobutyrate.
IUPAC name: (2S)-3-hydroxy-2-methylpropanoate
SMILES: C[C@@H](CO)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1
Topological polar surface area: 60.4
XLogP: 0.3
The molecule is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is an aminopyrimidine, a secondary amino compound, a member of pyrazoles, a member of cyclopentanes and a member of phenylureas.
IUPAC name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES: OC(=Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2nccc(=Nc3cc(C4CCCC4)[nH]n3)[nH]2)cc1
SELFIES: [O][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][=Branch2][Ring1][C][=N][C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][N][=Ring1][#Branch2][NH1][Ring1][P][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)
Topological polar surface area: 120.0
XLogP: 5.7
The molecule is a 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes and a secondary allylic alcohol.
IUPAC name: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: C[C@H]1C=CC2=C[C@@H](O)C[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)O
SELFIES: [C][C@H1][C][=C][C][=C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H28O6/c1-10-2-3-11-6-13(20)8-16(22)18(11)15(10)5-4-12(19)7-14(21)9-17(23)24/h2-3,6,10,12-16,18-22H,4-5,7-9H2,1H3,(H,23,24)/t10-,12+,13+,14+,15-,16-,18-/m0/s1
Topological polar surface area: 118.0
XLogP: 0.1
The molecule is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as octanoyl. It derives from an octanoic acid. It is a conjugate acid of a N-octanoylsphingosine 1-phosphate(2-).
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(octanoylamino)octadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C]
InChI: InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1
Topological polar surface area: 116.0
XLogP: 7.4
The molecule is a 1D-myo-inositol monophosphate derivative having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-).
IUPAC name: [(1R,2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#C][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1
Topological polar surface area: 256.0
XLogP: -6.4
The molecule is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand. It has a role as a TRPV4 agonist. It is a phorbol ester, a decanoate ester, a tertiary alpha-hydroxy ketone, a diester and a primary allylic alcohol.
IUPAC name: [(1S,2S,6S,10S,11R,13S,14R,15R)-13-decanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][Ring1][C][O][C][C@@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@@H1][Ring1][S][Ring1][Branch2][C@@H1][C][Branch1][C][C][Branch1][C][C][C@][Ring2][Ring1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38+,39-,40-/m1/s1
Topological polar surface area: 130.0
XLogP: 8.5
The molecule is a dimethoxyflavone that is the 7,4'-dimethyl ether derivative of apigenin. It has a role as a plant metabolite. It is a dimethoxyflavone and a monohydroxyflavone. It derives from an apigenin.
IUPAC name: 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
Topological polar surface area: 65.0
XLogP: 2.4
The molecule is a member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has a role as a xenobiotic metabolite. It is an aflatoxin, a glutathione conjugate, an aromatic ether and an organic sulfide.
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3R,4R,5S,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Ring1][O][=Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O][C@H1][C@@H1][Branch1][Ring2][O][Ring1][S][O][C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1
Topological polar surface area: 275.0
XLogP: -3.8
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid.
IUPAC name: (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-dihydroperoxydocosa-4,7,11,13,15,19-hexaenoate
SMILES: CC/C=C\C[C@@H](/C=C/C=C\C=C/C(C/C=C\C/C=C\CCC(=O)[O-])OO)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][/C][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O][O][O]
InChI: InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13-/t20-,21?/m0/s1
Topological polar surface area: 99.0
XLogP: 4.7
The molecule is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine.
IUPAC name: (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
SMILES: CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)C1C/C=C\CCO)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O-1][C][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14?,17-/m0/s1
Topological polar surface area: 107.0
XLogP: 2.1
The molecule is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid and a primary alcohol.
IUPAC name: (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
SMILES: CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1=O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][C][C@H1][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][C][C@][Ring1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
Topological polar surface area: 71.4
XLogP: 2.7
The molecule is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten.
IUPAC name: dicyclohexylazanium;(2S)-6-(2,4-dinitroanilino)-2-[6-(2,4-dinitroanilino)hexanoylamino]hexanoate
SMILES: C1CCC(NC2CCCCC2)CC1.O=C(O)[C@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N].[O][=C][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][N][=C][Branch1][C][O][C][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H29N7O11.C12H23N/c32-23(7-2-1-4-12-25-18-10-8-16(28(35)36)14-21(18)30(39)40)27-20(24(33)34)6-3-5-13-26-19-11-9-17(29(37)38)15-22(19)31(41)42;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-11,14-15,20,25-26H,1-7,12-13H2,(H,27,32)(H,33,34);11-13H,1-10H2/t20-;/m0./s1
Topological polar surface area: 293.0
The molecule is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of a (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-).
IUPAC name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
SMILES: O=C(O)C/C(=C\C=C(/O)C(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][/C][=Branch1][N][=C][\C][=C][Branch1][C][/O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-
Topological polar surface area: 132.0
XLogP: -0.5