introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, a member of phenols and a biaryl.
IUPAC name: 2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILES: O=C(O)c1csc(-c2nc3ccc(O)cc3s2)n1
SELFIES: [O][=C][Branch1][C][O][C][=C][S][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring1][#C]
InChI: InChI=1S/C11H6N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-4,14H,(H,15,16)
Topological polar surface area: 140.0
XLogP: 2.6
The molecule is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(Z)-octadec-9-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][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]
InChI: InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.5
The molecule is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.
IUPAC name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
SMILES: CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CN=C(O)[C@H](CO)N=CO)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1
SELFIES: [C][O][C@@H1][/C][=C][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch2][/C][Branch1][C][C][=C][/C][=C][Branch1][C][\C][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][/C@@H1][Branch1][Ring1][O][C][C][C][/C][=C][Branch1][C][C][\C][=C][\C][Ring2][Ring2][S]
InChI: InChI=1S/C41H60N2O7/c1-29-14-12-18-36(48-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(46)38(27-44)43-28-45)50-41(47)35(7)24-30(2)20-21-31(3)25-37(49-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39,44H,12,18-19,26-27H2,1-9H3,(H,42,46)(H,43,45)/b15-13+,16-10+,17-11+,21-20+,29-14-,31-25+,32-22+,34-23+,35-24+/t30-,33+,36-,37+,38+,39+/m1/s1
Topological polar surface area: 123.0
XLogP: 7.2
The molecule is a cationic xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye, a fluorescein and an organic anion.
IUPAC name: 2-[2-[2-[2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[(2',7'-dichloro-3',6'-dioxido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]anilino]acetate
SMILES: O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCOc1cc(N=C(O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc32)ccc1N(CC(=O)[O-])CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][Branch2][Branch1][Branch2][N][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][C][=C][C][=C][Ring2][Ring2][Ring2][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6
Topological polar surface area: 296.0
XLogP: 9.7
The molecule is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes.
IUPAC name: 2-phenylethanol
SMILES: OCCc1ccccc1
SELFIES: [O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Topological polar surface area: 20.2
XLogP: 1.4
The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.
IUPAC name: 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES: CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3
Topological polar surface area: 87.0
XLogP: 4.6
The molecule is a branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@@H1][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring2][Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][P][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring2][Branch2][C@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)6-58(106-47,55(92)93)107-48-36(83)25(11-67)98-52(40(48)87)102-44-32(63-18(4)74)51(97-24(10-66)35(44)82)101-43-28(14-70)99-53(100-42-27(13-69)96-50(89)39(86)38(42)85)41(88)49(43)108-59(56(94)95)7-20(76)30(61-16(2)72)46(105-59)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,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-,52-,53-,57+,58-,59-/m0/s1
Topological polar surface area: 793.0
XLogP: -15.9
The molecule is a dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-histidine.
IUPAC name: (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: C[C@@H](O)[C@H](N)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1
Topological polar surface area: 141.0
XLogP: -4.1
The molecule is a hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 3-linalylflaviolin-2-olate.
IUPAC name: 3-(3,7-dimethylocta-1,6-dien-3-yl)-4,5,7-trihydroxynaphthalene-1,2-dione
SMILES: C=CC(C)(CCC=C(C)C)C1=C(O)c2c(O)cc(O)cc2C(=O)C1=O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O]
InChI: InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,24H,1,6,8H2,2-4H3
Topological polar surface area: 94.8
XLogP: 4.6
The molecule is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.
IUPAC name: 2-[3-(4-chlorophenyl)-4-[(2-chloropyridine-3-carbonyl)amino]phenoxy]-4,5-dihydroxy-6-methyloxane-3-carboxylic acid
SMILES: CC1OC(Oc2ccc(NC(=O)c3cccnc3Cl)c(-c3ccc(Cl)cc3)c2)C(C(=O)O)C(O)C1O
SELFIES: [C][C][O][C][Branch2][Ring2][Branch2][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][Ring2][Ring2][C][O]
InChI: InChI=1S/C25H22Cl2N2O7/c1-12-20(30)21(31)19(24(33)34)25(35-12)36-15-8-9-18(17(11-15)13-4-6-14(26)7-5-13)29-23(32)16-3-2-10-28-22(16)27/h2-12,19-21,25,30-31H,1H3,(H,29,32)(H,33,34)
Topological polar surface area: 138.0
XLogP: 3.9
The molecule is a cholesterol ester in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic 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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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][=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/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
Topological polar surface area: 26.3
XLogP: 15.5
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-dihomoaconitic acid.
IUPAC name: (Z)-pent-1-ene-1,2,5-tricarboxylate
SMILES: O=C([O-])/C=C(/CCCC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][Branch1][=Branch2][/C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4-
Topological polar surface area: 120.0
XLogP: 1.6
The molecule is the 2-caffeoyl derivative of isocitric acid. It derives from an isocitric acid. It is a conjugate acid of a 2-caffeoylisocitrate(3-).
IUPAC name: 1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILES: O=C(O)CC(C(=O)O)C(OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-
Topological polar surface area: 179.0
XLogP: 0.1
The molecule is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.
IUPAC name: 3-aminobutanoic acid
SMILES: CC(N)CC(=O)O
SELFIES: [C][C][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
Topological polar surface area: 63.3
XLogP: -3.1
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-acetyl-S-(2-succino)-L-cysteine.
IUPAC name: 2-[(2R)-2-acetamido-2-carboxylatoethyl]sulfanylbutanedioate
SMILES: CC([O-])=N[C@@H](CSC(CC(=O)[O-])C(=O)O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][P][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H13NO7S/c1-4(11)10-5(8(14)15)3-18-6(9(16)17)2-7(12)13/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-,6?/m0/s1
Topological polar surface area: 175.0
XLogP: 0.9
The molecule is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
IUPAC name: [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)OC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2O)COC(=O)C1Cc1ccccc1
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5+
Topological polar surface area: 150.0
XLogP: 3.8
The molecule is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1
Topological polar surface area: 207.0
XLogP: -4.7
The molecule is a hydrazone that is hydrazonomalononitrile in which one of the hydrazine hydrogens is substituted by a p-trifluoromethoxyphenyl group. It has a role as an ionophore and an ATP synthase inhibitor. It is a hydrazone, a nitrile, an organofluorine compound and an aromatic ether. It derives from a hydrazonomalononitrile.
IUPAC name: 2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile
SMILES: N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
SELFIES: [N][#C][C][Branch1][Ring1][C][#N][=N][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]
InChI: InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H
Topological polar surface area: 81.2
XLogP: 3.7
The molecule is a disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. It derives from an alpha-mannobiose.
IUPAC name: (2R,3S,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-5,6-dihydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
SMILES: CO[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](OC)[C@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O
SELFIES: [C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][#Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C14H26O11/c1-21-11-7(17)5(3-15)24-14(9(11)19)25-10-6(4-16)23-13(20)8(18)12(10)22-2/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1
Topological polar surface area: 168.0
XLogP: -3.7
The molecule is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4' 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an antioxidant, an anti-inflammatory agent and an apoptosis inducer. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Topological polar surface area: 107.0
XLogP: 1.4
The molecule is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan.
IUPAC name: (2R,3R,4S,5S,6R)-2-[4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CO[C@]1(CCC(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
SELFIES: [C][O][C@][Branch2][Ring1][N][C][C][C][Branch1][C][C][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][C@H1][C][C@H1][C@@H1][C][C][C][C][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Ring2][Ring1][Ring1][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][Ring2][=Branch2][O][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@H1][Ring2][Branch1][=Branch1][C][C][C@][Ring2][Branch1][#Branch2][Branch1][C][C][C@H1][Ring2][Branch1][=C][C@@H1][Ring2][#Branch1][C][C]
InChI: InChI=1S/C57H96O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h22-54,58-73H,6-21H2,1-5H3/t22?,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-,52+,53-,54-,55-,56-,57+/m0/s1
Topological polar surface area: 434.0
XLogP: -2.4
The molecule is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).
IUPAC name: (Z)-but-2-enedioate
SMILES: O=C([O-])/C=C\C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-
Topological polar surface area: 80.3
XLogP: 1.0