introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin.
IUPAC name: [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring2][Ring2][O][C@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1
Topological polar surface area: 177.0
XLogP: 1.5
The molecule is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).
IUPAC name: cobalt;[(2R,3S,4R,5S)-4-hydroxy-5-(5-hydroxybenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc([O-])ccc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)O.[Co]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch2][N][C][=C][N][=C][Branch2][Branch2][=C][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][=Branch1][#Branch2][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][Ring2][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][P][N+1][=C][NH1][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][C@H1][Ring2][Ring2][Branch1][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][Ring2][C][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][=Branch1][Branch1][C][C][C][=Branch1][C][=N][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][C][C][C][C][=Branch1][C][=N][O].[Co]
InChI: InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/p-1/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1
Topological polar surface area: 469.0
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(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][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C47H93NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(51)48-39(37-56-47-46(55)45(54)44(53)41(36-49)57-47)43(52)40(50)34-31-28-25-23-22-24-27-30-33-38(2)3/h38-41,43-47,49-50,52-55H,4-37H2,1-3H3,(H,48,51)/t39-,40+,41+,43-,44+,45-,46+,47+/m0/s1
Topological polar surface area: 169.0
XLogP: 14.1
The molecule is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-amino-2,3-dideoxy-scyllo-inosose.
IUPAC name: [(1S,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexyl]azanium
SMILES: [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@H1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1
Topological polar surface area: 105.0
XLogP: -3.0
The molecule is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary alcohol.
IUPAC name: 5,6,15-trimethoxy-8-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-ol
SMILES: COc1cc2c3c(nccc3c1)C(C)(O)c1c-2ccc(OC)c1OC
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][#Branch2][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][O][C][=C][Ring1][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C]
InChI: InChI=1S/C20H19NO4/c1-20(22)17-13(5-6-15(24-3)18(17)25-4)14-10-12(23-2)9-11-7-8-21-19(20)16(11)14/h5-10,22H,1-4H3
Topological polar surface area: 60.8
XLogP: 2.8
The molecule is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as an Aspergillus metabolite, a Penicillium metabolite, a mycotoxin and a calcium channel blocker. It is a phenylalanine derivative, a N-acyl-L-phenylalanine and a member of isochromanes.
IUPAC name: (2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
SMILES: C[C@@H]1Cc2ccc(C(O)=N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
SELFIES: [C][C@@H1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
Topological polar surface area: 113.0
XLogP: 4.1
The molecule is a dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, a difluorobenzene, a carboxylic ester and a tert-butyl ester.
IUPAC name: tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
SMILES: C[C@H](N=C(O)Cc1cc(F)cc(F)c1)C(O)=N[C@H](C(=O)OC(C)(C)C)c1ccccc1
SELFIES: [C][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][=N][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1
Topological polar surface area: 84.5
XLogP: 3.7
The molecule is an enamide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.
IUPAC name: (Z)-N-cyclopropyldodec-2-enamide
SMILES: CCCCCCCCC/C=C\C(O)=NC1CC1
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][\C][Branch1][C][O][=N][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-15(17)16-14-12-13-14/h10-11,14H,2-9,12-13H2,1H3,(H,16,17)/b11-10-
Topological polar surface area: 29.1
XLogP: 5.1
The molecule is a C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a member of chromones, a C-glycosyl compound, a cinnamate ester and a secondary alcohol.
IUPAC name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate
SMILES: COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][O][C][Ring1][O][=C][Ring1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1
Topological polar surface area: 152.0
XLogP: 2.1
The molecule is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from an isoliquiritigenin.
IUPAC name: (E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
Topological polar surface area: 66.8
XLogP: 3.0
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
IUPAC name: 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one
SMILES: C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3cc(O)c(O)cc3c(=O)c2c1O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C23H24O6/c1-6-23(4,5)18-20(27)12(8-7-11(2)3)22-17(21(18)28)19(26)13-9-14(24)15(25)10-16(13)29-22/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3
Topological polar surface area: 107.0
XLogP: 6.0
The molecule is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester and a member of phenols. It derives from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-).
IUPAC name: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILES: COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
Topological polar surface area: 113.0
XLogP: 2.9
The molecule is a divalent inorganic anion obtained by removal of both protons from tungstic acid. It is a divalent inorganic anion and a tungsten oxoanion. It is a conjugate base of a hydrogentungstate.
IUPAC name: dioxido(dioxo)tungsten
SMILES: [O-].[O-].[O].[O].[W]
SELFIES: [O-1].[O-1].[OH0].[OH0].[W]
InChI: InChI=1S/4O.W/q;;2*-1;
Topological polar surface area: 80.3
The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a cyclic ether and an organic heterotetracyclic compound.
IUPAC name: (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene
SMILES: CC(C)c1ccc2c3c1CC[C@H]1C(C)(C)CCC[C@]31CO2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][N][Ring1][Branch2][C][O][Ring1][#C]
InChI: InChI=1S/C20H28O/c1-13(2)14-6-8-16-18-15(14)7-9-17-19(3,4)10-5-11-20(17,18)12-21-16/h6,8,13,17H,5,7,9-12H2,1-4H3/t17-,20+/m0/s1
Topological polar surface area: 9.2
XLogP: 6.1
The molecule is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide.
IUPAC name: (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILES: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C@@][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@][Ring1][=N][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
Topological polar surface area: 97.7
XLogP: 2.8
The molecule is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1
Topological polar surface area: 306.0
XLogP: 11.6
The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.
IUPAC name: (5Z,8S,9E,11Z)-8-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,9,11-trienoic acid
SMILES: CCCCC[C@H]1O[C@H]1C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][=C][\C@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1
Topological polar surface area: 79.3
XLogP: 4.2
The molecule is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist.
IUPAC name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
SMILES: COc1cc(CN=C(O)CCCC/C=C/C(C)C)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][C][C][N][=C][Branch1][C][O][C][C][C][C][/C][=C][/C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Topological polar surface area: 58.6
XLogP: 3.6
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 12-hydroxylauric acid. It is a conjugate acid of an oscr#20(1-).
IUPAC name: 12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C18H34O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h14-16,18-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,18+/m0/s1
Topological polar surface area: 96.2
XLogP: 3.2
The molecule is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as a human metabolite, an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a monoiodotyrosine. It is a tautomer of a 3-iodo-L-tyrosine zwitterion.
IUPAC name: (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Topological polar surface area: 83.6
XLogP: -1.1
The molecule is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It contains a tazobactam(1-).
IUPAC name: sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
SELFIES: [C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][P][=Branch1][C][=O][=O].[Na+1]
InChI: InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1
Topological polar surface area: 134.0
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
IUPAC name: [(1S,4R)-4-[2-amino-6-(3-fluoroazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(N2CC(F)C2)[nH]1
SELFIES: [N][=C][N][=C][C][Branch1][P][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][=C][Branch1][#Branch2][N][C][C][Branch1][C][F][C][Ring1][Branch1][NH1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H17FN6O/c15-9-4-20(5-9)12-11-13(19-14(16)18-12)21(7-17-11)10-2-1-8(3-10)6-22/h1-2,7-10,22H,3-6H2,(H2,16,18,19)/t8-,10+/m1/s1
Topological polar surface area: 93.1
XLogP: 0.6
The molecule is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+).
IUPAC name: 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILES: CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3nc(O)ccc13)C2
SELFIES: [C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=N][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
Topological polar surface area: 81.6
XLogP: 3.3
The molecule is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid.
IUPAC name: (2R)-2-hydroxybutanedioic acid
SMILES: O=C(O)C[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
Topological polar surface area: 94.8
XLogP: -1.3