introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has a role as a mutagen. It is an organofluorine compound and a member of uridines.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILES: O=c1nc(O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][F][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
Topological polar surface area: 119.0
XLogP: -1.7
The molecule is a dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1.
IUPAC name: [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]34)cc(O)c(O)c2O)c1
SELFIES: [O][=C][Branch2][Branch2][#Branch2][O][C@H1][O][C@@H1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][O][C@@H1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][#Branch1][Ring2][Ring1][#Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][#Branch2][C][O][C][=C][Branch2][Branch2][=C][C][=Branch1][C][=O][O][C@H1][O][C@@H1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][O][C@@H1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][#Branch1][Ring2][Ring1][#Branch2][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][=Branch1][C][O][=C][Ring2][=Branch1][N]
InChI: InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1
Topological polar surface area: 877.0
XLogP: 4.2
The molecule is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-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-oxotetradecanedioyl-CoA.
IUPAC name: 14-[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]-12,14-dioxotetradecanoate
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)CCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-5/t23-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 457.0
XLogP: -2.1
The molecule is a tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][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][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][O][C@@H1][Ring2][Ring1][#C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(29)12(32)15(35)22(40-5)43-18-8(4-28)39-21(38)19(17(18)37)44-24-20(14(34)11(31)7(3-27)42-24)45-23-16(36)13(33)10(30)6(2-26)41-23/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+,13+,14+,15-,16+,17+,18-,19+,20+,21+,22+,23-,24-/m1/s1
Topological polar surface area: 348.0
XLogP: -7.9
The molecule is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.
IUPAC name: [(1R,10S,12S,13R,14S,16S,18R)-13-(hydroxymethyl)-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
SMILES: CC(=O)O[C@@H]1C2[C@H]3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3CO
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C@H1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][Ring1][=C][C][C@@H1][Ring1][#C][N][Ring1][=N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][C][C][O]
InChI: InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1
Topological polar surface area: 62.1
XLogP: 1.7
The molecule is a C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position It has a role as a plant metabolite. It is a C20-gibberellin, a dicarboxylic acid, a secondary alcohol and an olefinic compound. It derives from a gibberellin A12.
IUPAC name: (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
Topological polar surface area: 94.8
XLogP: 2.5
The molecule is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.
IUPAC name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
SELFIES: [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][#C]
InChI: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.5
The molecule is an octadecanoid anion that is the conjugate base of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a 9(10)-EpOME(1-). It is a conjugate base of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid.
IUPAC name: 8-[3-[(Z)-8-hydroxyoct-2-enyl]oxiran-2-yl]octanoate
SMILES: O=C([O-])CCCCCCCC1OC1C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21)/p-1/b8-4-
Topological polar surface area: 72.9
XLogP: 4.6
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a member of chalcones, a member of resorcinols, a tertiary alcohol and a monomethoxybenzene. It derives from a trans-chalcone.
IUPAC name: (E)-1-[2,4-dihydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1cc(O)c(/C=C\C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][O][/C][=C][\C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H22O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24-26H,1-3H3/b9-6+,11-10-
Topological polar surface area: 107.0
XLogP: 3.5
The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a cinnamate ester. It derives from a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1cc(O)ccc1O)CC2=O
SELFIES: [C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][#C][C][Branch1][C][C][=C][Ring1][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C32H32O13/c1-14-26(38)25-21(36)12-22(19-11-18(34)8-9-20(19)35)43-31(25)15(2)30(14)45-32-29(41)28(40)27(39)23(44-32)13-42-24(37)10-5-16-3-6-17(33)7-4-16/h3-11,22-23,27-29,32-35,38-41H,12-13H2,1-2H3/b10-5+/t22-,23+,27+,28-,29+,32-/m0/s1
Topological polar surface area: 213.0
XLogP: 2.7
The molecule is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as an antihypertensive agent and a vasodilator agent. It is a member of phthalazines, an azaarene, an ortho-fused heteroarene and a member of hydrazines.
IUPAC name: phthalazin-1-ylhydrazine
SMILES: NN=c1[nH]ncc2ccccc12
SELFIES: [N][N][=C][NH1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
Topological polar surface area: 63.8
XLogP: 0.7
The molecule is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite.
IUPAC name: 1,3-diphenylpropan-1-one
SMILES: O=C(CCc1ccccc1)c1ccccc1
SELFIES: [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
Topological polar surface area: 17.1
XLogP: 3.5
The molecule is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol.
IUPAC name: butyl formate
SMILES: CCCCOC=O
SELFIES: [C][C][C][C][O][C][=O]
InChI: InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
Topological polar surface area: 26.3
XLogP: 1.4
The molecule is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.
IUPAC name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch1][#Branch2][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=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][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1
Topological polar surface area: 272.0
XLogP: -0.5
The molecule is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate base of an arsenic acid. It is a conjugate acid of an arsenate(2-).
IUPAC name: dihydrogen arsorate
SMILES: O=[As]([O-])(O)O
SELFIES: [O][=As][Branch1][C][O-1][Branch1][C][O][O]
InChI: InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1
Topological polar surface area: 80.6
The molecule is a HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has a role as a mouse metabolite. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HPETE(1-). It is an enantiomer of an 8(R)-HPETE.
IUPAC name: (5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\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/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.
IUPAC name: 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]acetic acid
SMILES: CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)
Topological polar surface area: 83.1
XLogP: 5.0
The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
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][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
Topological polar surface area: 149.0
XLogP: 14.7
The molecule is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
IUPAC name: 3-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES: NCCCCNCCCN=C(O)[C@H](Cc1ccccc1)N=C(O)C1OC1C(=O)O
SELFIES: [N][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][O][C][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30N4O5/c21-9-4-5-10-22-11-6-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28)/t15-,16?,17?/m0/s1
Topological polar surface area: 146.0
XLogP: -2.4
The molecule is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.
IUPAC name: 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILES: O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Branch1][C][Br][C][Branch1][C][O-1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2
Topological polar surface area: 89.5
XLogP: 6.9
The molecule is a homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonin.
IUPAC name: 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one
SMILES: O=c1c2c(oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c13)-c1ccc(O)c(O)c1CO2
SELFIES: [O][=C][C][=C][Branch2][Ring2][Branch2][O][C][=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][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][O][Ring2][Ring1][S]
InChI: InChI=1S/C22H20O12/c23-5-13-16(27)18(29)19(30)22(34-13)32-7-3-11(25)14-12(4-7)33-20-8-1-2-10(24)15(26)9(8)6-31-21(20)17(14)28/h1-4,13,16,18-19,22-27,29-30H,5-6H2/t13-,16-,18+,19-,22-/m1/s1
Topological polar surface area: 196.0
XLogP: 0.3