introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the conjugate acid of nororientaline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a nororientaline.
IUPAC name: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc32)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][NH2+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1
Topological polar surface area: 75.5
XLogP: 2.5
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,8Z,11Z,14Z)-eicosatetraenoyl (arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 1.5
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate.
IUPAC name: (4Z,7Z,10Z,13Z,16Z)-18-[(2S,3R)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoate
SMILES: CC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1
Topological polar surface area: 52.7
XLogP: 6.0
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (6R)-6-hydroxyheptanoic acid. It is a conjugate acid of an ascr#1(1-).
IUPAC name: (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
SMILES: C[C@H](CCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11-,13-/m1/s1
Topological polar surface area: 96.2
XLogP: 0.4
The molecule is a hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. It has a role as an EC 3.2.1.45 (glucosylceramidase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antiviral agent. It is a hydroxypiperidine and a tertiary amino compound. It derives from a duvoglustat.
IUPAC name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
SMILES: CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
SELFIES: [C][C][C][C][C][C][C][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O]
InChI: InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
Topological polar surface area: 84.2
XLogP: 2.1
The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is a conjugate base of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.
IUPAC name: 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]-1-benzothiophen-3-olate
SMILES: O=C(O)C(=O)/C=C\c1sc2ccccc2c1[O-]
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O-1]
InChI: InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5-
Topological polar surface area: 106.0
XLogP: 3.1
The molecule is a nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@H](O)C[C@@H]1O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1
Topological polar surface area: 266.0
XLogP: -4.8
The molecule is a histidine derivative that is histidine in which one of the hydrogens of the alpha-amino group is substituted by an acetyl group. It is a histidine derivative and a N-acetyl-amino acid.
IUPAC name: 2-acetamido-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CC(O)=NC(Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)
Topological polar surface area: 95.1
XLogP: -0.7
The molecule is a monomethoxyflavone that is sideroxylin in which the methyl group at position 8 is replaced by a hydrogen. It has been found in Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C
SELFIES: [C][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
Topological polar surface area: 76.0
XLogP: 2.4
The molecule is a 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position. It has a role as a human metabolite. It is a 5-hydroxylysine and a hydroxy-L-lysine. It is a conjugate base of an erythro-5-hydroxy-L-lysinium(1+).
IUPAC name: (2S,5R)-2,6-diamino-5-hydroxyhexanoic acid
SMILES: NC[C@H](O)CC[C@H](N)C(=O)O
SELFIES: [N][C][C@H1][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
Topological polar surface area: 110.0
XLogP: -4.2
The molecule is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F1alpha. It is a prostaglandins Falpha, a ketone and a diol. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF1alpha(1-).
IUPAC name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoic acid
SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/t16-,17-,18+,19-/m1/s1
Topological polar surface area: 94.8
XLogP: 3.4
The molecule is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a beta-D-glucoside, a hexacyclic triterpenoid, a spiroketal, a steroid saponin and a trisaccharide derivative. It derives from a nuatigenin.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch2][#C][O][C@H1][C@H1][Branch2][#Branch1][=Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][=Branch1][=Branch1][=C][C][C@H1][C@@H1][C][C@@H1][O][C@][Branch2][Ring2][Ring1][C][C][C@@][Branch1][C][C][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][O][Ring2][Ring1][Ring1][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C@@][Ring2][Ring1][O][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][S][Ring2][Ring2][Branch1][C][Ring2][Ring2][=Branch2][O][C@H1][Branch1][Ring1][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][Ring2][Branch1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1
Topological polar surface area: 355.0
XLogP: -2.0
The molecule is a polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaenyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)/b74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+,87-65+,88-67+,89-69+,90-71+
Topological polar surface area: 113.0
XLogP: 30.4
The molecule is a butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has a role as an Aspergillus metabolite. It is a butenolide and a cyclic acetal.
IUPAC name: 3-benzyl-2-hydroxy-4-phenyl-2H-furan-5-one
SMILES: O=C1OC(O)C(Cc2ccccc2)=C1c1ccccc1
SELFIES: [O][=C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2
Topological polar surface area: 46.5
XLogP: 2.8
The molecule is an alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid. It is an alpha-D-glucoside and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-D-glycerate.
IUPAC name: (2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILES: O=C(O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7-,9-/m1/s1
Topological polar surface area: 157.0
XLogP: -3.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and arachidonoyl respectively. It derives from an oleic acid and an arachidonic acid. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.6
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isobutyric acid.
IUPAC name: [(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylpropanoate
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)C(C)C)[C@H](C)[C@H](C)[C@H]2OC(C)=O
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C29H36O10/c1-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-10-19(32-6)25(33-7)27(34-8)21(17)22-18(24)11-20-26(28(22)35-9)37-12-36-20/h10-11,13-15,23-24H,12H2,1-9H3/t14-,15+,23+,24+/m0/s1
Topological polar surface area: 108.0
XLogP: 5.1
The molecule is a trimethoxyflavone that is the 5,7,4'-trimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a monohydroxyflavone and a trimethoxyflavone. It derives from a scutellarein.
IUPAC name: 6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(OC)c(O)c(OC)cc3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-9,20H,1-3H3
Topological polar surface area: 74.2
XLogP: 2.7
The molecule is a steroid saponin that is (3beta,16beta,20R)-3,16,17-trihydroxycholest-5-en-22-one attached to a alpha-L-arabinopyranosyl residue at position 16 and a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, a cholestanoid and a steroid saponin.
IUPAC name: (2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
SMILES: CC(C)CCC(=O)[C@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][C@H1][C@@H1][C][C][=C][C][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][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][O][Ring2][Ring2][=Branch2][C]
InChI: InChI=1S/C38H62O13/c1-18(2)6-9-25(40)19(3)38(47)28(51-34-32(45)29(42)26(41)17-48-34)15-24-22-8-7-20-14-21(10-12-36(20,4)23(22)11-13-37(24,38)5)49-35-33(46)31(44)30(43)27(16-39)50-35/h7,18-19,21-24,26-35,39,41-47H,6,8-17H2,1-5H3/t19-,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37-,38+/m0/s1
Topological polar surface area: 216.0
XLogP: 1.5
The molecule is an organic polycyclic compound that is a cytotoxic fungal pigment isolated from the fruiting bodies of the ascomycete Shiraia bambusicola. It has a role as a metabolite and an antineoplastic agent. It is an organic polycyclic compound, a polyphenol, an aromatic ether, a methyl ketone, a hydroxy-1,4-naphthoquinone and a tertiary alcohol.
IUPAC name: (12R,13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
SMILES: COC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)-c1c2c(c(O)c(OC)c1[C@@H](C(C)=O)[C@@](C)(O)C3)C(=O)C=C(OC)C2=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][C][=Branch2][Ring1][S][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m1/s1
Topological polar surface area: 183.0
XLogP: 3.1
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide.
IUPAC name: 2,4,5-trimethyl-N-phenylfuran-3-carboxamide
SMILES: Cc1oc(C)c(C(O)=Nc2ccccc2)c1C
SELFIES: [C][C][O][C][Branch1][C][C][=C][Branch1][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C]
InChI: InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)
Topological polar surface area: 42.2
XLogP: 3.0
The molecule is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1
Topological polar surface area: 369.0
XLogP: 0.7