introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It derives from a lincomycin.
IUPAC name: (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILES: CCC[C@@H]1C[C@@H](C(O)=NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
SELFIES: [C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][P][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
Topological polar surface area: 128.0
XLogP: 2.2
The molecule is a meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union.
IUPAC name: (1S,2R,5S,8R,9R,12S,13S)-8,12-dihydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione
SMILES: C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C
SELFIES: [C][=C][C@][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C@@][Ring1][=N][Branch1][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][C][C@@][Branch1][#C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][=C][C]
InChI: InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3/t14-,17+,21+,22+,23+,24+,25-/m0/s1
Topological polar surface area: 119.0
XLogP: 0.8
The molecule is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand.
IUPAC name: propane-1,2-diamine
SMILES: CC(N)CN
SELFIES: [C][C][Branch1][C][N][C][N]
InChI: InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
Topological polar surface area: 52.0
XLogP: -1.2
The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
SMILES: O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1
SELFIES: [O][=C][C][=C][C][Branch1][C][O][Branch2][Ring2][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1
Topological polar surface area: 163.0
XLogP: -0.6
The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes and a nitrile.
IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(F)(F)F
SELFIES: [N][#C][C][=N][N][Branch2][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl][C][Branch1][C][N][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
Topological polar surface area: 67.6
XLogP: 4.6
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is an indole alkaloid cation and an ammonium ion derivative. It is an enantiomer of a (-)-echitovenine(1+).
IUPAC name: methyl (1S,12S,19S)-12-(1-acetyloxyethyl)-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@]23CCN2CCC[C@](C(C)OC(C)=O)(C1)[C@@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C][N][C][C][C][C@][Branch1][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][Branch2][C@@H1][Ring1][=N][Ring1][S]
InChI: InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m1/s1
Topological polar surface area: 69.1
XLogP: 2.9
The molecule is a non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is an O,2,3-trimethyltyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-O,2,3-trimethyltyrosine.
IUPAC name: (2S)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
SMILES: COc1ccc(C[C@H](N)C(=O)O)c(C)c1C
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][=N][C]
InChI: InChI=1S/C12H17NO3/c1-7-8(2)11(16-3)5-4-9(7)6-10(13)12(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)/t10-/m0/s1
Topological polar surface area: 72.6
XLogP: -0.7
The molecule is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a member of imidazoles and a N-silyl compound.
IUPAC name: imidazol-1-yl(trimethyl)silane
SMILES: C[Si](C)(C)n1ccnc1
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C6H12N2Si/c1-9(2,3)8-5-4-7-6-8/h4-6H,1-3H3
Topological polar surface area: 17.8
The molecule is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is an erythromycin derivative, a macrolide and a semisynthetic derivative. It derives from an erythromycin A.
IUPAC name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][/C][=Branch1][=Branch2][=N][\O][C][O][C][C][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
Topological polar surface area: 217.0
XLogP: 3.1
The molecule is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is a conjugate base of a 1-archaetidyl-D-myo-inositol.
IUPAC name: [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/p-1/t37-,38-,39-,40-,41-,42-,43+,44?,45-,46+,47-,48-,49?/m1/s1
Topological polar surface area: 178.0
XLogP: 13.3
The molecule is an L-alpha-amino acid zwitterion formed from S-(5-histidyl)cysteine sulfoxide by transfer of protons from the two carboxy to the two amino grousp; major species at pH 7.3. It derives from a L-histidine zwitterion and a L-cysteine zwitterion. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide.
IUPAC name: (2S)-2-azaniumyl-3-[4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfinyl-1H-imidazol-5-yl]propanoate
SMILES: N[C@@H](Cc1nc[nH]c1S(=O)C[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch1][C][C][N][=C][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1
Topological polar surface area: 201.0
XLogP: -6.1
The molecule is a member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol sulfate. It is a conjugate acid of a 2-methoxyacetaminophen sulfate(1-).
IUPAC name: (4-acetamido-3-methoxyphenyl) hydrogen sulfate
SMILES: COc1cc(OS(=O)(=O)O)ccc1N=C(C)O
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C9H11NO6S/c1-6(11)10-8-4-3-7(5-9(8)15-2)16-17(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)
Topological polar surface area: 110.0
XLogP: 0.4
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriaconta-17,20,23,26-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC[C@@H](O)CC(=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][C][C][C][C][C][C@@H1][Branch1][C][O][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/C53H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 421.0
XLogP: 5.7
The molecule is a galactonate that is the conjugate base of L-galactonic acid. It has a role as a human metabolite. It is a conjugate base of a L-galactonic acid. It is an enantiomer of a D-galactonate.
IUPAC name: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoate
SMILES: O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is an omega-hydroxy-long-chain fatty acid obtained by monohydroxylation of the terminal methyl group of docosanoic acid. It has a role as a metabolite. It derives from a docosanoic acid. It is a conjugate acid of a 22-hydroxydocosanoate.
IUPAC name: 22-hydroxydocosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)
Topological polar surface area: 57.5
XLogP: 7.5
The molecule is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
IUPAC name: (6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene
SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/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][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+
Topological polar surface area: 0.0
XLogP: 11.7
The molecule is a phenyl acetate obtained by the formal condensation of hydroxy group of syringic acid with acetic acid. It is a dimethoxybenzene, a member of benzoic acids and a member of phenyl acetates. It derives from a syringic acid.
IUPAC name: 4-acetyloxy-3,5-dimethoxybenzoic acid
SMILES: COc1cc(C(=O)O)cc(OC)c1OC(C)=O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)
Topological polar surface area: 82.1
XLogP: 1.1
The molecule is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an erythromycin A.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][#C][Branch1][C][C][O]
InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Topological polar surface area: 195.0
XLogP: 2.7
The molecule is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has a role as a rat metabolite and a mouse metabolite.
IUPAC name: 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
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][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+
Topological polar surface area: 66.4
XLogP: 6.7
The molecule is a member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively. It has a role as a Hsp90 inhibitor. It is a member of 1,2-benzoxazoles, a member of morpholines, a member of resorcinols, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine.
IUPAC name: 4-chloro-6-[5-(2-morpholin-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol
SMILES: Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
SELFIES: [O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][=N][O][C][=C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][Cl]
InChI: InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
Topological polar surface area: 91.0
XLogP: 2.9
The molecule is a glycosyloxyisoflavone that is biochanin A attached to a beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has a role as a phytoestrogen and a plant metabolite. It is a hydroxyisoflavone, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside(1-).
IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][N][C][=C][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][#Branch1][=O][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 155.0
XLogP: 1.2
The molecule is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.
IUPAC name: N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILES: C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
SELFIES: [C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1
Topological polar surface area: 12.0
The molecule is a proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has a role as a metabolite, an EC 3.4.21.5 (thrombin) inhibitor and an anti-inflammatory agent. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
Topological polar surface area: 221.0
XLogP: 2.4
The molecule is a linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is a tetrapyrrole fundamental parent and a member of bilanes.
IUPAC name: 2-(1H-pyrrol-2-ylmethyl)-5-[[5-(1H-pyrrol-2-ylmethyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole
SMILES: c1c[nH]c(Cc2ccc(Cc3ccc(Cc4ccc[nH]4)[nH]3)[nH]2)c1
SELFIES: [C][=C][NH1][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][NH1][Ring1][O][NH1][Ring1][P][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2
Topological polar surface area: 63.2
XLogP: 3.1
The molecule is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is a conjugate base of a 5-nitroanthranilic acid.
IUPAC name: 2-amino-5-nitrobenzoate
SMILES: Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]
SELFIES: [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1
Topological polar surface area: 112.0
XLogP: 2.6