introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has a role as a serotonergic agonist. It is an organic cation and an ammonium ion derivative.
IUPAC name: (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium
SMILES: C[C@H]1C[NH2+]CCc2ccc(Cl)cc21
SELFIES: [C][C@H1][C][NH2+1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m0/s1
Topological polar surface area: 16.6
XLogP: 2.7
The molecule is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-).
IUPAC name: [(2R,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
SMILES: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5+/m1/s1
Topological polar surface area: 191.0
XLogP: -4.8
The molecule is a carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a carbotricyclic compound, a carboxylic ester, a cyclic ketone, a tertiary amino compound, a secondary alcohol, an organic sulfide, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a Pleuromutilin.
IUPAC name: [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
SELFIES: [C][=C][C@][Branch1][C][C][C][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C][S][C][C][N][Branch1][Ring1][C][C][C][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
Topological polar surface area: 92.1
XLogP: 5.6
The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.
IUPAC name: N-(2-hydroxyethyl)acetamide
SMILES: CC(O)=NCCO
SELFIES: [C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)
Topological polar surface area: 49.3
XLogP: -1.1
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,36,40H,3-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,36-33-/t40-/m1/s1
Topological polar surface area: 117.0
XLogP: 10.7
The molecule is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is an oligosaccharide phosphate and a trisaccharide derivative.
IUPAC name: [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] dihydrogen phosphate
SMILES: C[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](OP(=O)(O)O)[C@H]3O)[C@@H](CO)O[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C18H33O18P/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)13(6(3-20)32-16(15)27)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H2,28,29,30)/t4-,5+,6+,7-,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
Topological polar surface area: 295.0
XLogP: -6.9
The molecule is a benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is a conjugate base of a 4-(beta-D-glucosyloxy)benzoic acid.
IUPAC name: 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILES: O=C([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=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][Ring2][Ring1][C]
InChI: InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1
Topological polar surface area: 140.0
XLogP: -0.2
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-18,21,24,27,30,33-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 406.0
XLogP: 6.9
The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.
IUPAC name: (2Z,4E)-hexa-2,4-dienedioate
SMILES: O=C([O-])/C=C\C=C\C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][=C][\C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+
Topological polar surface area: 80.3
XLogP: 1.5
The molecule is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).
IUPAC name: (2S)-2-amino-4-phosphonooxybutanoic acid
SMILES: N[C@@H](CCOP(=O)(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
Topological polar surface area: 130.0
XLogP: -5.5
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion.
IUPAC name: methyl (1R,12S,17S)-16-ethyl-8-aza-12-azoniapentacyclo[10.5.2.01,9.02,7.012,17]nonadeca-2,4,6,9,15-pentaene-10-carboxylate
SMILES: CCC1=CCC[N@+]23CC[C@]4(C(=C(C(=[OH+])OC)C2)[N-]c2ccccc24)[C@H]13
SELFIES: [C][C][C][=C][C][C][N@+1][C][C][C@][Branch2][Ring1][O][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=OH1+1][O][C][C][Ring1][O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H24N2O2/c1-3-14-7-6-11-23-12-10-21(19(14)23)16-8-4-5-9-17(16)22-18(21)15(13-23)20(24)25-2/h4-5,7-9,19H,3,6,10-13H2,1-2H3/p+1/t19-,21-,23-/m0/s1
Topological polar surface area: 38.3
XLogP: 2.5
The molecule is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate.
IUPAC name: (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoic acid
SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-
Topological polar surface area: 49.8
XLogP: 5.3
The molecule is a naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has a role as an anti-inflammatory agent and a plant metabolite. It is a naphthopyran and a beta-D-glucoside.
IUPAC name: (2R,3S,4S,5R,6S)-2-methyl-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol
SMILES: C[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)C=COC3)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][Branch1][C][O][C][=C][C][=Branch2][Ring2][Ring2][=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][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][O][C][Ring2][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C25H30O12/c1-10-16(27)18(29)20(31)24(34-10)37-23-12-5-3-2-4-11(12)22(13-6-7-33-9-14(13)23)36-25-21(32)19(30)17(28)15(8-26)35-25/h2-7,10,15-21,24-32H,8-9H2,1H3/t10-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
Topological polar surface area: 188.0
XLogP: -0.6
The molecule is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound.
IUPAC name: (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [C][N][C][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/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
Topological polar surface area: 113.0
XLogP: -2.8
The molecule is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid.
IUPAC name: 1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])CC(C(=O)O)C(OC(=O)/C=C\c1ccc([O-])c([O-])c1)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2-
Topological polar surface area: 187.0
XLogP: 2.1
The molecule is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. It is a member of ureas and an imidazolidinone. It derives from a hydantoin. It is a tautomer of an allantoin.
IUPAC name: (5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)urea
SMILES: N=C(O)Nc1nc(O)[nH]c1O
SELFIES: [N][=C][Branch1][C][O][N][C][N][=C][Branch1][C][O][NH1][C][=Ring1][=Branch1][O]
InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h9H,(H3,5,6,10)(H2,7,8,11)
Topological polar surface area: 117.0
XLogP: -2.2
The molecule is a 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent.
IUPAC name: 2-amino-3,7-dihydropurine-6-thione
SMILES: N=c1nc(S)c2nc[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][S][C][N][=C][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2]
InChI: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Topological polar surface area: 111.0
XLogP: -0.1
The molecule is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin.
IUPAC name: (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES: CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][O][Ring1][=C]
InChI: InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1
Topological polar surface area: 55.8
XLogP: 1.9
The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-4-yl] benzoate
SMILES: CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C(=O)[C@@]3(C)OC(C)(C)[C@@H](C=C[C@H]1OC(C)=O)[C@H]23
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C@][Ring1][#C][Branch1][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=N][C][=C][C@H1][Ring2][Ring2][C][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring2][#Branch1][Ring1][#C]
InChI: InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)43-28(37)21-11-9-8-10-12-21)27(42-20(4)36)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1
Topological polar surface area: 152.0
XLogP: 2.9
The molecule is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a D-ornithine.
IUPAC name: (2R)-2,5-bis(azaniumyl)pentanoate
SMILES: N[C@H](CCC[NH3+])C(=O)O
SELFIES: [N][C@H1][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1
Topological polar surface area: 95.4
XLogP: -3.8
The molecule is a diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.
IUPAC name: [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H]1CC[C@H](OC(=O)C(C)C)[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][S][C@@H1][C][C@H1][C][C][Branch1][C][O][O][C@H1][Ring1][=Branch1][O][Ring1][=Branch2][C@H1][Ring2][Ring1][Branch1][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@][Ring2][Ring1][#C][C][O][Ring1][Ring1]
InChI: InChI=1S/C28H42O10/c1-14(2)24(32)36-20-8-7-19-26(6,21-10-18-11-23(31)38-25(18)37-21)15(3)9-22(35-17(5)30)27(19,12-33-16(4)29)28(20)13-34-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18+,19-,20+,21+,22+,23?,25-,26+,27+,28-/m1/s1
Topological polar surface area: 130.0
XLogP: 3.0
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][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][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-14(31)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac.
IUPAC name: 2-[2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]acetic acid
SMILES: O=C1C=C(Cl)C(=Nc2ccccc2CC(=O)O)C(Cl)=C1
SELFIES: [O][=C][C][=C][Branch1][C][Cl][C][=Branch1][S][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)
Topological polar surface area: 66.7
XLogP: 3.0
The molecule is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate.
IUPAC name: [(4Z,7Z)-deca-4,7-dienyl] hydrogen sulfate
SMILES: CC/C=C\C/C=C\CCCOS(=O)(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/b4-3-,7-6-
Topological polar surface area: 72.0
XLogP: 2.2
The molecule is a dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has a role as a calcium channel blocker and an anti-asthmatic drug. It is a dicarboxylic acid and a member of chromones. It is a conjugate acid of a cromoglycate(1-).
IUPAC name: 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
SMILES: O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C]
InChI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
Topological polar surface area: 166.0
XLogP: 1.9
The molecule is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an amino disaccharide and a monocarboxylic acid. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-).
IUPAC name: (2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1
Topological polar surface area: 195.0
XLogP: -3.3