introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxodecanedioyl-CoA.
IUPAC name: 10-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-8,10-dioxodecanoate
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)CC(=O)CCCCCCC(=O)[O-]
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][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t19-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 457.0
XLogP: -4.2
The molecule is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, a disaccharide derivative, an O-acyl carbohydrate and a nitrile. It derives from a trans-cinnamic acid.
IUPAC name: [(3R,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(S)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES: N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
SELFIES: [N][#C][C@@H1][Branch2][#Branch1][#C][O][C@@H1][O][C@H1][Branch2][=Branch1][O][C][O][C@@H1][O][C][C@@H1][Branch2][Branch1][=Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][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@H1][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1
Topological polar surface area: 347.0
XLogP: -4.2
The molecule is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.
IUPAC name: 2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol
SMILES: COc1ccc(OC)c(C(O)C(C)N)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][N][=C][Ring1][=N]
InChI: InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
Topological polar surface area: 64.7
XLogP: 0.5
The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-).
IUPAC name: [(2S,3R)-3-hydroxy-2-(octadecanoylamino)icosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][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][C][C][C][C][C]
InChI: InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(46)36(35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52)45-38(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/p-1/t36-,37+,39?,40-,41+,42+,43+,44?/m0/s1
Topological polar surface area: 209.0
XLogP: 11.7
The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a methyl ketone.
IUPAC name: (8S,9R,10R,13S,14S)-17-acetyl-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15-tetrahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SMILES: CC(=O)C1=CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C][=C][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][Ring2][Ring1][Ring2][Ring1][S][C]
InChI: InChI=1S/C30H40O9/c1-14(32)15-9-10-28(4)20-8-7-16-17(30(20,6)21(33)12-29(15,28)5)11-18(25(37)27(16,2)3)38-26-24(36)23(35)22(34)19(13-31)39-26/h7,9,11,17,19-20,22-24,26,31,34-36H,8,10,12-13H2,1-6H3/t17-,19-,20+,22-,23+,24-,26-,28+,29-,30+/m1/s1
Topological polar surface area: 151.0
XLogP: 1.3
The molecule is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It derives from a trans-sinapic acid.
IUPAC name: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
SMILES: COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
Topological polar surface area: 65.0
XLogP: 1.8
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate.
IUPAC name: 3-amino-4-hydroxybenzoic acid
SMILES: Nc1cc(C(=O)O)ccc1O
SELFIES: [N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
Topological polar surface area: 83.6
XLogP: 0.7
The molecule is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It derives from a propionic acid. It is a conjugate acid of a dihydroferulate.
IUPAC name: 3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILES: COc1cc(CCC(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O]
InChI: InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
Topological polar surface area: 66.8
XLogP: 0.7
The molecule is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of heliangin. Isolated from Eupatorium kiirunense, it exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an epoxide and a sesquiterpene lactone. It derives from a tiglic acid.
IUPAC name: [(1R,2R,4R,6R,8R,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][/C][=C][Branch1][C][\C][C@H1][Branch1][C][O][C][C@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C@@H1][Branch1][N][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14-,15-,16-,17+,20-/m1/s1
Topological polar surface area: 85.4
XLogP: 1.9
The molecule is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.
IUPAC name: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILES: CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O
SELFIES: [C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=O]
InChI: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3
Topological polar surface area: 17.1
XLogP: 6.2
The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
IUPAC name: 4,6,7-trihydroxy-3-methylnaphthalene-1,2-dione
SMILES: CC1=C(O)c2cc(O)c(O)cc2C(=O)C1=O
SELFIES: [C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O]
InChI: InChI=1S/C11H8O5/c1-4-9(14)5-2-7(12)8(13)3-6(5)11(16)10(4)15/h2-3,12-14H,1H3
Topological polar surface area: 94.8
XLogP: 0.5
The molecule is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
IUPAC name: 1-chloro-3-nitrobenzene
SMILES: O=[N+]([O-])c1cccc(Cl)c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Topological polar surface area: 45.8
XLogP: 2.5
The molecule is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine.
IUPAC name: (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]azanium
SMILES: [NH2+]=c1nc(O)c2c(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c[nH]c2[nH]1
SELFIES: [NH2+1][=C][N][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][=C][NH1][C][=Ring1][#C][NH1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C12H15N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,5-9,14,18-19H,1H2,(H4,13,15,16,17,20)/p+1/t5-,6-,7-,8-,9+/m1/s1
Topological polar surface area: 153.0
XLogP: -3.0
The molecule is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid.
IUPAC name: 2-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]acetic acid
SMILES: C[C@H](OCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,20-,22-,23+/m0/s1
Topological polar surface area: 63.6
XLogP: 4.3
The molecule is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.
IUPAC name: 2,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate
SMILES: Cc1cc(O)c2c(c1)C(=O)c1ccc([O-])c(O)c1C2=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3/p-1
Topological polar surface area: 97.7
XLogP: 3.4
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+/m0/s1
Topological polar surface area: 266.0
XLogP: -5.8
The molecule is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-).
IUPAC name: (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoic acid
SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.5
The molecule is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.
IUPAC name: (2S)-2-amino-3-[2,5-bis[[(2R)-2-amino-2-carboxyethyl]sulfanyl]-3,4-dihydroxyphenyl]propanoic acid
SMILES: N[C@@H](CSc1cc(C[C@H](N)C(=O)O)c(SC[C@H](N)C(=O)O)c(O)c1O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch2][C][S][C][=C][C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H21N3O8S2/c16-6(13(21)22)1-5-2-9(27-3-7(17)14(23)24)10(19)11(20)12(5)28-4-8(18)15(25)26/h2,6-8,19-20H,1,3-4,16-18H2,(H,21,22)(H,23,24)(H,25,26)/t6-,7-,8-/m0/s1
Topological polar surface area: 281.0
XLogP: -8.3
The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, a tertiary amino compound and a substituted aniline.
IUPAC name: 3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
SMILES: CN(C)c1ccc(C=C2C(=O)Nc3ccccc32)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)
Topological polar surface area: 32.299
XLogP: 3.0
The molecule is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a member of 1,3-thiazoles, a beta-hydroxy ketone, a lactam, a macrocycle and an epoxide.
IUPAC name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(O)=N1
SELFIES: [C][/C][=Branch1][N][=C][\C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C@@H1][C][C@@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][O][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Topological polar surface area: 140.0
XLogP: 3.6
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid. It is a conjugate acid of a stipitatate(2-).
IUPAC name: 5-carboxy-7-hydroxy-3-oxocyclohepta-1,4,6-trien-1-olate
SMILES: O=C(O)c1cc([O-])c(O)cc(=O)c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Ring1][#Branch2]
InChI: InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)/p-1
Topological polar surface area: 97.7
XLogP: 0.2
The molecule is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion.
IUPAC name: 2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
SMILES: NC(CC1=CC(=O)C(=O)C=C1O)C(=O)O
SELFIES: [N][C][Branch1][P][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)
Topological polar surface area: 118.0
XLogP: -4.1
The molecule is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a gamma-linolenic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,17-18,26,35-36,38-42H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Topological polar surface area: 26.3
XLogP: 15.2
The molecule is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-).
IUPAC name: [(3R,4S,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
SMILES: C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)(O)O
SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5-,6-/m0/s1
Topological polar surface area: 145.0
XLogP: -3.3
The molecule is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has a role as a histological dye. It is an iminium salt and an organic chloride salt. It contains a pyronin Y cation.
IUPAC name: [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride
SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1.[Cl-]
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O+1][C][Ring1][=N][=C][Ring1][P].[Cl-1]
InChI: InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
Topological polar surface area: 15.5