introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin.
IUPAC name: 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-methoxy-3-methylnaphthalene-1,4-dione
SMILES: COC1=C(C)C(=O)c2c(O)cc(OC/C=C(\C)CCC=C(C)C)cc2C1=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][S][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C22H26O5/c1-13(2)7-6-8-14(3)9-10-27-16-11-17-19(18(23)12-16)20(24)15(4)22(26-5)21(17)25/h7,9,11-12,23H,6,8,10H2,1-5H3/b14-9+
Topological polar surface area: 72.8
XLogP: 5.5
The molecule is an organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines. It has a role as a metabolite. It is an organofluorine compound and a bisphenol. It derives from a bisphenol A.
IUPAC name: 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILES: Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
Topological polar surface area: 40.5
XLogP: 4.5
The molecule is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.
IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate
SMILES: CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
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][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch2][C][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][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1
Topological polar surface area: 137.0
XLogP: 36.1
The molecule is a polyanionic polymer obtained by global deprotonation of the carboxy and phosphate groups of reduced coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It is a carboxylic acid anion, a dialkyl phosphate anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
IUPAC name: (2S)-2-[[(2S)-2-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(8-hydroxy-2,4-dioxo-1,5-dihydropyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioate
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc([O-])ccc2Cc2c(O)nc(O)nc21)C([O-])=N[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1
Topological polar surface area: 310.0
XLogP: -2.1
The molecule is a tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an acetate ester, a member of furans, an enoate ester, a cyclic ether, a secondary alcohol and a methyl ester. It derives from a tiglic acid.
IUPAC name: [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@](C)([C@@H]23)[C@@H](CC(=O)OC)[C@]1(C)C1=C(C)[C@H](c2ccoc2)C[C@@H]1O
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C@@H1][O][C][C@][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][C][C][Branch1][#Branch1][C@@H1][Ring2][Ring1][Ring1][Ring1][S][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C@][Ring2][Ring1][O][Branch1][C][C][C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C@@H1][Ring1][O][O]
InChI: InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1
Topological polar surface area: 148.0
XLogP: 3.5
The molecule is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of an apelin-12.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-azaniumyl-5-oxopentanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-azaniumylhexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILES: CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCC[NH3+])N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]([NH3+])CCC(=[NH2+])O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][#Branch2][Ring2][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=NH2+1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/p+3/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
Topological polar surface area: 639.0
XLogP: -7.7
The molecule is a 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. It derives from a lactate. It is a conjugate base of a 3-phenyllactic acid.
IUPAC name: 2-hydroxy-3-phenylpropanoate
SMILES: O=C([O-])C(O)Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1
Topological polar surface area: 60.4
XLogP: 1.8
The molecule is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a member of phenols, a sultone and an arenesulfonate ester.
IUPAC name: 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILES: O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
SELFIES: [O][=S][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
Topological polar surface area: 92.2
XLogP: 3.0
The molecule is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has a role as a two-colour indicator, an acid-base indicator and a dye. It is a sultone, an arenesulfonate ester, a 2,1-benzoxathiole, a member of phenols and an organobromine compound.
IUPAC name: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILES: O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
SELFIES: [O][=S][=Branch1][C][=O][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
Topological polar surface area: 92.2
XLogP: 5.8
The molecule is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is a dicarboxylic acid and a member of biladienes.
IUPAC name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C=C)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][O][=C][/C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][Ring1][C][=C][=C][Ring1][Branch2][C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13-,27-14-
Topological polar surface area: 164.0
XLogP: 2.9
The molecule is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-furanone, obtained by deprotonation of the hydroxy group with concomitant keto/enol-type tautomerisation. It is thought to be a major microspecies at pH 7.3. It is a conjugate base of a 4-hydroxy-2,5-dimethylfuran-3-one.
IUPAC name: 4-hydroxy-2,5-dimethylfuran-3-olate
SMILES: Cc1oc(C)c(O)c1[O-]
SELFIES: [C][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][=Ring1][#Branch1][O-1]
InChI: InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h7-8H,1-2H3/p-1
Topological polar surface area: 56.4
XLogP: 1.7
The molecule is a carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is a sesquiterpene and a carbotricyclic compound.
IUPAC name: (1R,2R,6S,7R)-1,2,6,8-tetramethyltricyclo[5.3.1.02,6]undec-8-ene
SMILES: CC1=CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@]21C
SELFIES: [C][C][=C][C][C@][Branch1][C][C][C][C@H1][Ring1][#Branch1][C@][Branch1][C][C][C][C][C][C@][Ring1][#Branch2][Ring1][=Branch1][C]
InChI: InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 4.8
The molecule is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol.
IUPAC name: (7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-[(E)-3-iodoprop-2-enyl]-propylazanium
SMILES: CCC[NH+](C/C=C/I)C1CCc2ccc(O)cc2C1
SELFIES: [C][C][C][NH1+1][Branch1][Branch1][C][/C][=C][/I][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O]
InChI: InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/b8-3+
Topological polar surface area: 24.7
XLogP: 4.4
The molecule is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It derives from a propionic acid. It is a conjugate acid of a pyruvate.
IUPAC name: 2-oxopropanoic acid
SMILES: CC(=O)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Topological polar surface area: 54.4
XLogP: -0.3
The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone and a secondary alpha-hydroxy ketone.
IUPAC name: (2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
SMILES: Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@H](c1ccccc1)O2
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S]
InChI: InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1
Topological polar surface area: 87.0
XLogP: 2.9
The molecule is the L-enantiomer of 4-oxoproline. It is a 4-oxoproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 4-oxo-L-proline zwitterion.
IUPAC name: (2S)-4-oxopyrrolidine-2-carboxylic acid
SMILES: O=C1CN[C@H](C(=O)O)C1
SELFIES: [O][=C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2]
InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 66.4
XLogP: -3.3
The molecule is a dipeptide composed of L-lysine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-lysine and a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@@H](N)CCCCN)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22N4O4/c12-6-2-1-3-7(13)10(17)15-8(11(18)19)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1
Topological polar surface area: 162.0
XLogP: -4.6
The molecule is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It derives from a thioanisole.
IUPAC name: methylsulfinylbenzene
SMILES: CS(=O)c1ccccc1
SELFIES: [C][S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
Topological polar surface area: 36.3
XLogP: 0.6
The molecule is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.
IUPAC name: 7-methoxychromen-2-one
SMILES: COc1ccc2ccc(=O)oc2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O]
InChI: InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
Topological polar surface area: 35.5
XLogP: 1.9
The molecule is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.
IUPAC name: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILES: C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
SELFIES: [C][C@@H1][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]
InChI: InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
Topological polar surface area: 68.9
XLogP: 5.1
The molecule is a brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has a role as a plant metabolite. It is a brassinosteroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-campestane.
IUPAC name: (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 17.1
XLogP: 9.2
The molecule is a fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
IUPAC name: 3,7,11,15,19,23,27,31-octamethyldotriacontyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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][O][P][=Branch1][C][=O][Branch1][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/C46H93O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h34-50H,10-33H2,1-9H3,(H,51,52)/t35?,36?,37?,38?,39?,40?,41?,42-,43-,44+,45+,46+/m1/s1
Topological polar surface area: 146.0
XLogP: 15.5
The molecule is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphinganine 1-phosphate.
IUPAC name: [(2S,3R)-2-azaniumyl-3-hydroxy-15-methylhexadecyl] phosphate
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)([O-])O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C17H38NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H2,20,21,22)/p-1/t16-,17+/m0/s1
Topological polar surface area: 120.0
XLogP: 1.4
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin F1alpha.
IUPAC name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)[O-])[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@H1][Ring1][S][O]
InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1
Topological polar surface area: 118.0
XLogP: 2.1
The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.
IUPAC name: (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILES: CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1
SELFIES: [C][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][N][=O][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H16O5/c1-2-9-6-10-8-14(23)17-18(15(10)13(22)7-9)19(24)11-4-3-5-12(21)16(11)20(17)25/h3-5,8-9,21,23H,2,6-7H2,1H3/t9-/m0/s1
Topological polar surface area: 91.7
XLogP: 3.8