introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.
IUPAC name: [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate
SMILES: CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][C][C][C@@H1][C@][Ring1][=Branch1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch1][C@H1][C@H1][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=C][C@@H1][Branch1][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch2][O][Ring1][=N][C@@][Ring1][S][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][C@H1][C][C][C@H1][Ring2][Ring2][S][C@H1][Ring1][Branch1][C]
InChI: InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10-,15-11+/t23-,24-,25+,26+,28-,29+,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-/m0/s1
Topological polar surface area: 194.0
XLogP: 3.8
The molecule is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.
IUPAC name: (2E,4E)-hexa-2,4-dien-1-ol
SMILES: C/C=C/C=C/CO
SELFIES: [C][/C][=C][/C][=C][/C][O]
InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
Topological polar surface area: 20.2
XLogP: 1.1
The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. It is an aromatic ether, a morphinane alkaloid, a morphinane-like compound and an organic heterotetracyclic compound.
IUPAC name: 4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES: COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
InChI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
Topological polar surface area: 12.5
XLogP: 3.4
The molecule is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.
IUPAC name: 6-(7H-purine-6-carbonylamino)hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)c1nc[nH]c2ncnc1-2
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1]
InChI: InChI=1S/C12H15N5O3/c18-8(19)4-2-1-3-5-13-12(20)10-9-11(16-6-14-9)17-7-15-10/h6-7H,1-5H2,(H,13,20)(H,18,19)(H,14,15,16,17)
Topological polar surface area: 121.0
XLogP: 0.3
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid.
IUPAC name: 4-hydroxy-3-methylbenzoic acid
SMILES: Cc1cc(C(=O)O)ccc1O
SELFIES: [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
Topological polar surface area: 57.5
XLogP: 0.9
The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
IUPAC name: 2,6-dimethyl-4-tetradecylmorpholine
SMILES: CCCCCCCCCCCCCCN1CC(C)OC(C)C1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19(2)22-20(3)18-21/h19-20H,4-18H2,1-3H3
Topological polar surface area: 12.5
XLogP: 7.4
The molecule is a HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has a role as an angiogenesis inducing agent and a human metabolite. It is a HETE and a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12(S)-HETE(1-). It is an enantiomer of a 12(R)-HETE.
IUPAC name: (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. It is a monocarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a 16-sinapoyloxypalmitate.
IUPAC name: 16-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyhexadecanoic acid
SMILES: COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][/C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C27H42O7/c1-32-23-20-22(21-24(33-2)27(23)31)17-18-26(30)34-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(28)29/h17-18,20-21,31H,3-16,19H2,1-2H3,(H,28,29)/b18-17+
Topological polar surface area: 102.0
XLogP: 7.8
The molecule is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-threonine and a L-serine.
IUPAC name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@H](C(O)=N[C@@H](CO)C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C19H28N4O7/c1-10(20)16(26)21-13(8-12-6-4-3-5-7-12)17(27)23-15(11(2)25)18(28)22-14(9-24)19(29)30/h3-7,10-11,13-15,24-25H,8-9,20H2,1-2H3,(H,21,26)(H,22,28)(H,23,27)(H,29,30)/t10-,11+,13-,14-,15-/m0/s1
Topological polar surface area: 191.0
XLogP: -4.7
The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin.
IUPAC name: (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
SMILES: CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1
SELFIES: [C][C][Branch1][C][C][C][C@][Branch1][C][O][O][C@@H1][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch2][Ring2][=Branch1][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][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C@@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring2][O][Branch1][C][O][O][Ring2][Ring2][S]
InChI: InChI=1S/C36H52O13/c1-29(2)15-35(44)36(45,49-29)34(8,43)26-19(48-35)12-31(5)21-10-9-16-17(33(21,7)22(38)13-32(26,31)6)11-18(27(42)30(16,3)4)46-28-25(41)24(40)23(39)20(14-37)47-28/h9,11,17,19-21,23-26,28,37,39-41,43-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,23-,24+,25-,26+,28-,31+,32-,33+,34-,35+,36+/m1/s1
Topological polar surface area: 213.0
XLogP: -0.1
The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a methyl ketone.
IUPAC name: 1-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,22+,23-,24-/m1/s1
Topological polar surface area: 37.3
XLogP: 6.1
The molecule is a trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid It is an orthoperiodate ion and a trivalent inorganic anion. It is a conjugate base of an orthoperiodate(2-). It is a conjugate acid of an orthoperiodate(4-).
IUPAC name: dihydroxy-trioxido-oxo-lambda7-iodane
SMILES: [O-][I+]([O-])([O-])([O-])(O)O
SELFIES: [O-1][I+1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O][O]
InChI: InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3
Topological polar surface area: 127.0
XLogP: -2.3
The molecule is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine.
IUPAC name: (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N)CCCCN)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H28N4O7/c1-8(20)12(15(25)26)19-14(24)10(5-6-11(21)22)18-13(23)9(17)4-2-3-7-16/h8-10,12,20H,2-7,16-17H2,1H3,(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9+,10+,12+/m1/s1
Topological polar surface area: 205.0
XLogP: -7.2
The molecule is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).
IUPAC name: 1-hydroxypropane-1,2,3-tricarboxylic acid
SMILES: O=C(O)CC(C(=O)O)C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
Topological polar surface area: 132.0
XLogP: -1.8
The molecule is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.
IUPAC name: octadecanenitrile
SMILES: CCCCCCCCCCCCCCCCCC#N
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][#N]
InChI: InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
Topological polar surface area: 23.8
XLogP: 8.0
The molecule is a member of the class of adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group. It derives from an adenosine.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
SMILES: CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][=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]
InChI: InChI=1S/C13H17N5O5/c1-2-7(19)22-3-6-9(20)10(21)13(23-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
Topological polar surface area: 146.0
XLogP: -0.6
The molecule is a macrocyclic lactone isolated from the fermentation broth of the fungal culture Penicillium verrucosum and has been shown to exhibit inhibitory activity against bacterial DNA primase enzyme. It has a role as a Penicillium metabolite and an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a macrocyclic lactone and an enone.
IUPAC name: (4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILES: C[C@H]1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1
SELFIES: [C][C@H1][C][C][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O][Ring1][P]
InChI: InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13-/m0/s1
Topological polar surface area: 63.6
XLogP: 1.4
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It derives from a L-tryptophanate. It is a conjugate base of a N-acetyl-L-tryptophan. It is an enantiomer of a N-acetyl-D-tryptophanate.
IUPAC name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILES: CC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1
Topological polar surface area: 85.0
XLogP: 1.7
The molecule is a hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid.
IUPAC name: (2E,4E,6R,8Z)-6-hydroxytetradeca-2,4,8-trienoic acid
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H22O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h6-9,11-13,15H,2-5,10H2,1H3,(H,16,17)/b7-6-,11-8+,12-9+/t13-/m1/s1
Topological polar surface area: 57.5
XLogP: 3.4
The molecule is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome.
IUPAC name: 5,6-dihydroxy-1H-indole-2-carboxylic acid
SMILES: O=C(O)c1cc2cc(O)c(O)cc2[nH]1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][NH1][Ring1][O]
InChI: InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)
Topological polar surface area: 93.6
XLogP: 1.2
The molecule is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin a.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(C(=O)c4[nH]c(C=O)c(C)c4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][P][/C][=C][\NH1][/C][=Branch2][Ring2][O][=C][\C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][C][Branch1][Ring1][C][=O][=C][Branch1][C][C][C][=Ring1][Branch2][C][=C][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C][=N][C][Ring2][Ring2][#Branch2][=O]
InChI: InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/p-2/b24-13-,26-14-
Topological polar surface area: 187.0
XLogP: 5.0
The molecule is a polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has a role as a plant metabolite, an antioxidant and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of acetophenones, a polyphenol, an aromatic ether and an olefinic compound.
IUPAC name: 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
SMILES: COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O
SELFIES: [C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch2][Ring2][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][O][C][Branch1][C][O][=C][Ring2][Ring2][Ring1][C][Branch1][C][C][=O]
InChI: InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3
Topological polar surface area: 145.0
XLogP: 8.0
The molecule is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide.
IUPAC name: (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]disulfanyl]-N-methyl-N-[(1E)-penta-1,4-dienyl]tridec-10-enamide
SMILES: C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CSSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)N=C(C)O)N=C(C)O
SELFIES: [C][=C][C][/C][=C][/N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch2][Ring2][=Branch1][C][S][S][C][C@@H1][Branch2][Ring1][Branch2][/C][=C][/C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][/C][=C][/C][C][=C][N][=C][Branch1][C][C][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1
Topological polar surface area: 149.0
XLogP: 9.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is a conjugate base of a Gp[2'-5']Ap[3'].
IUPAC name: [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][=C][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][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][=Ring2][Ring2][Branch2][NH1][Ring2][Ring2][=N]
InChI: InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-3/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Topological polar surface area: 365.0
XLogP: -6.6
The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt.
IUPAC name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate;bromide
SMILES: CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]
SELFIES: [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][Branch1][C][C][C].[Br-1]
InChI: InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 26.3
The molecule is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.
IUPAC name: 2-benzofuran-1,3-dione
SMILES: O=C1OC(=O)c2ccccc21
SELFIES: [O][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
Topological polar surface area: 43.4
XLogP: 1.3
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosatrienoate. It is a conjugate base of a 12-HPE(8,10,14)TrE.
IUPAC name: (8Z,10E,14Z)-12-hydroperoxyicosa-8,10,14-trienoate
SMILES: CCCCC/C=C\CC(/C=C/C=C\CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][S][/C][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+
Topological polar surface area: 69.6
XLogP: 6.6