introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/p-2/b20-18-/t38-/m1/s1
Topological polar surface area: 125.0
XLogP: 14.6
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
IUPAC name: (E,2Z)-2-[amino(carboxy)methylidene]-5-oxopent-3-enoate
SMILES: N/C(C(=O)O)=C(/C=C/C=O)C(=O)[O-]
SELFIES: [N][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch1][/C][=C][/C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1+,5-4-
Topological polar surface area: 121.0
XLogP: 0.2
The molecule is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic.
IUPAC name: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
Topological polar surface area: 72.9
XLogP: -1.0
The molecule is a benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a member of benzoates and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoylanthranilic acid.
IUPAC name: 2-benzamidobenzoate
SMILES: O=C(O)c1ccccc1N=C([O-])c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1
Topological polar surface area: 69.2
XLogP: 4.2
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. It derives from a L-serine and a L-tryptophan.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: N[C@@H](CO)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H17N3O4/c15-10(7-18)13(19)17-12(14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12-/m0/s1
Topological polar surface area: 128.0
XLogP: -3.3
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-).
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
Topological polar surface area: 253.0
XLogP: 11.2
The molecule is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a tetracosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetracosanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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][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/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 5.7
The molecule is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride.
IUPAC name: 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide
SMILES: CCN(c1nc(N)c(C(O)=NC(=N)N)nc1Cl)C(C)C
SELFIES: [C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][C][N][=C][Branch1][O][C][Branch1][C][O][=N][C][=Branch1][C][=N][N][N][=C][Ring1][=N][Cl][C][Branch1][C][C][C]
InChI: InChI=1S/C11H18ClN7O/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)
Topological polar surface area: 137.0
XLogP: 1.3
The molecule is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E.
IUPAC name: (3R,5S,8S,9S,10R,13R,14R)-3-hydroxy-14-methoxycarbonyl-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthren-17-olate
SMILES: COC(=O)[C@@]12C(=O)C(C)=C([O-])[C@]1(C)C(C)=C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C@@][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O-1][C@][Ring1][Branch2][Branch1][C][C][C][Branch1][C][C][=C][C@H1][C@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C26H38O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-18,27-28H,9-12H2,1-8H3/p-1/t16-,17+,18-,23-,24+,25+,26-/m1/s1
Topological polar surface area: 86.7
XLogP: 5.3
The molecule is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.
IUPAC name: (2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(2R,3R)-2-[[2-[[(2S,3R,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S)-6-[(1R)-1-hydroxyethyl]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-9-methyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide
SMILES: CC[C@@H](C)/C=C(C)/C=C\[C@@H](O)[C@](C)(O)C(O)=NCC(O)=N[C@@H](C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@H]1C(O)=N[C@H](COC)C(O)=NCC(O)=N[C@@H](C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H]([C@H](OC)c2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(=N)O)[C@H](C)N)[C@@H](C)O
SELFIES: [C][C][C@@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][\C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch2][Ring2][C][Branch1][C][O][=N][C@H1][Branch2][=Branch2][=Branch1][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][S][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][Branch1][Ring2][C][O][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch1][P][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=N][O][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C65H103N13O21/c1-15-31(4)26-32(5)19-24-43(82)65(12,96)64(95)69-28-45(84)72-48(37(10)79)59(90)74-47(35(8)66)58(89)73-46(33(6)34(7)54(67)85)57(88)76-50-52(30(2)3)99-63(94)42-18-16-17-25-78(42)62(93)51(53(98-14)39-20-22-40(81)23-21-39)77-60(91)49(38(11)80)75-55(86)36(9)70-44(83)27-68-56(87)41(29-97-13)71-61(50)92/h19-24,26,30-31,33-38,41-43,46-53,79-82,96H,15-18,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,92)(H,72,84)(H,73,89)(H,74,90)(H,75,86)(H,76,88)(H,77,91)/b24-19-,32-26+/t31-,33+,34-,35+,36+,37-,38-,41-,42+,43-,46+,47+,48-,49+,50-,51-,52-,53-,65+/m1/s1
Topological polar surface area: 526.0
XLogP: -1.2
The molecule is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.
IUPAC name: 7,8-diaminononanoate
SMILES: CC(N)C(N)CCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][N][C][Branch1][C][N][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1
Topological polar surface area: 92.2
XLogP: -1.7
The molecule is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.
IUPAC name: [[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methoxy-oxidophosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C@H1][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@][Ring1][=N][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
Topological polar surface area: 122.0
XLogP: 7.6
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
SMILES: N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H16N2O6/c14-9(5-7-1-3-8(16)4-2-7)12(19)15-10(13(20)21)6-11(17)18/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)/t9-,10-/m0/s1
Topological polar surface area: 150.0
XLogP: -3.9
The molecule is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.
IUPAC name: 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
SMILES: Cn1cnc2c(NCc3ccccc3)[nH]c(=NCCO)nc21
SELFIES: [C][N][C][=N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][Branch1][=N][C][C][O][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
Topological polar surface area: 87.9
XLogP: 1.5
The molecule is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes.
IUPAC name: tellurophene
SMILES: c1cc[te]c1
SELFIES: [C][C][=C][Te][C][=Ring1][Branch1]
InChI: InChI=1S/C4H4Te/c1-2-4-5-3-1/h1-4H
Topological polar surface area: 0.0
The molecule is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
IUPAC name: [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C@H1][Branch1][C][C][C@H1][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch2]
InChI: InChI=1S/C30H42O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,17-19,23-27H,6-9,11,13-14,16H2,1-5H3/t17-,18-,19-,23+,24+,25-,26-,27+,29-,30-/m0/s1
Topological polar surface area: 69.7
XLogP: 6.3
The molecule is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.
IUPAC name: (1R,2S,5S,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
SMILES: C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C
SELFIES: [C][C@@][C][C@H1][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][O][C@][O][C@][Branch1][Branch2][C@H1][Ring1][=N][C][Ring1][Branch1][=O][C@@][Branch1][C][O][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][N][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C@][Ring1][=N][Ring1][Branch2][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring2][Ring1][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1
Topological polar surface area: 166.0
XLogP: -0.8
The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.
IUPAC name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILES: COc1cc(C=NN=C(O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H20N2O5/c1-27-21-11-17(7-9-19(21)28-14-16-5-3-2-4-6-16)13-24-25-23(26)18-8-10-20-22(12-18)30-15-29-20/h2-13H,14-15H2,1H3,(H,25,26)
Topological polar surface area: 78.4
XLogP: 4.1
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35.
IUPAC name: (E)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicos-2-enoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30)/p-1/b19-17+/t22-,23+,24+,26+/m0/s1
Topological polar surface area: 99.0
XLogP: 8.1
The molecule is a glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. It is a glycosyl glycoside and a keto-disaccharide.
IUPAC name: (2R,3S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
SMILES: O=C1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 186.0
XLogP: -3.3
The molecule is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid.
IUPAC name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch2][Branch1][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring2][#Branch2][C][C@@H1][Ring2][Branch1][C][C][Ring2][Branch1][#Branch1]
InChI: InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1
Topological polar surface area: 130.0
XLogP: 10.7
The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.
IUPAC name: (1R,15R,17S,18S)-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILES: CC[C@H]1C[C@@H]2C[C@H]3C4=C(CCN(C2)[C@@H]13)c1cc(O)ccc1[NH2+]4
SELFIES: [C][C][C@H1][C][C@@H1][C][C@H1][C][=C][Branch1][=C][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C@@H1][Ring1][N][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][NH2+1][Ring1][#C]
InChI: InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/p+1/t11-,12+,16+,19+/m1/s1
Topological polar surface area: 40.5
XLogP: 3.6
The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.
IUPAC name: (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C@@H1][O][C@@H1][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C11H12BrN4O5PS/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22?/m1/s1
Topological polar surface area: 157.0
XLogP: 0.4