introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a epsilon-lactone that is hexano-6-lactone substituted by a methyl group at position 3. It derives from a hexano-6-lactone. It derives from a hydride of an oxepane.
IUPAC name: 3-methyloxepan-2-one
SMILES: CC1CCCCOC1=O
SELFIES: [C][C][C][C][C][C][O][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3
Topological polar surface area: 26.3
XLogP: 1.5
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NADP(+).
IUPAC name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: N=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
SELFIES: [N][=C][Branch1][C][O-1][C][=C][C][=C][N+1][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][=C][Ring2][Ring2][=N]
InChI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 376.0
XLogP: -7.3
The molecule is a bridged compound resulting from rearrangement of carvone. It has a role as a mouse metabolite. It is a bridged compound and a member of carvones.
IUPAC name: 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
SMILES: C=C1C(=O)CC2CC1C2(C)C
SELFIES: [C][=C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3
Topological polar surface area: 17.1
XLogP: 2.2
The molecule is a diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively. It is an amino alcohol, a diol and a C-nitro compound.
IUPAC name: (1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
SMILES: N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
SELFIES: [N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1
Topological polar surface area: 112.0
XLogP: -0.7
The molecule is a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate base of a 2,5-diammoniohexanoate.
IUPAC name: 2,5-diaminohexanoic acid
SMILES: CC(N)CCC(N)C(=O)O
SELFIES: [C][C][Branch1][C][N][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)
Topological polar surface area: 89.3
XLogP: -3.2
The molecule is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, a secondary alcohol, a member of piperidones and a macrolide antibiotic.
IUPAC name: 4-[(5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
SMILES: CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)N=C(O)C2)/C(C)=C\[C@@H](C)[C@@H]1O
SELFIES: [C][O][C@H1][/C][=C][/C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][/C][Branch1][C][C][=C][\C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27+/m1/s1
Topological polar surface area: 119.0
XLogP: 2.1
The molecule is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It derives from a salicylic acid.
IUPAC name: 2-hydroxy-3-methylbenzoic acid
SMILES: Cc1cccc(C(=O)O)c1O
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
Topological polar surface area: 57.5
XLogP: 2.9
The molecule is a carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of a (3S,5S)-carbapenam-3-carboxylate.
IUPAC name: (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: O=C(O)[C@@H]1CC[C@H]2CC(=O)N21
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/t4-,5-/m0/s1
Topological polar surface area: 57.6
XLogP: -0.4
The molecule is a cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is a 3-oxo Delta(7)-steroid and a cholestanoid.
IUPAC name: (5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=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/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 17.1
XLogP: 7.9
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (+)-copalol.
IUPAC name: (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILES: C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO
SELFIES: [C][=C][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][O]
InChI: InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1
Topological polar surface area: 20.2
XLogP: 6.1
The molecule is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate.
IUPAC name: (Z)-hexadec-6-enoic acid
SMILES: CCCCCCCCC/C=C\CCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-
Topological polar surface area: 37.3
XLogP: 6.2
The molecule is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.
IUPAC name: bis(3-azaniumylpropyl)azanium
SMILES: [NH3+]CCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3
Topological polar surface area: 71.9
XLogP: -1.4
The molecule is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic.
IUPAC name: N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
SMILES: CC[C@H]1N=C(O)[C@@H](N=C(O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)N=C(O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O
SELFIES: [C][C][C@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][=Branch2][=O]
InChI: InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1
Topological polar surface area: 225.0
XLogP: 2.7
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate).
IUPAC name: [(1S,2R,4R,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,6-trihydroxy-5-phosphonatooxycyclohexyl] phosphate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20?,21-,22-,23-,24+,25?/m1/s1
Topological polar surface area: 317.0
XLogP: -1.0
The molecule is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-hydroxyindole sulfate.
IUPAC name: 1H-indol-6-yl sulfate
SMILES: O=S(=O)([O-])Oc1ccc2cc[nH]c2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)/p-1
Topological polar surface area: 90.6
XLogP: 1.6
The molecule is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite. It is a macrocycle, an organochlorine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
SMILES: CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCc2ccc(O)cc2)N=C(O)[C@H](O)CO)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C@H1][Ring1][#Branch1][O][N][=C][Ring2][=Branch1][=C][O]
InChI: InChI=1S/C56H82ClN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1
Topological polar surface area: 392.0
XLogP: 3.3
The molecule is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from an octadecanoic acid.
IUPAC name: [(2R)-3-hydroxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 6.6
The molecule is a penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has a role as an antibacterial drug and a prodrug. It is a penicillanic acid ester and a semisynthetic derivative. It derives from a benzylpenicillin.
IUPAC name: acetyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=C(O)Cc3ccccc3)[C@H]2SC1(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C]
InChI: InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1
Topological polar surface area: 127.0
XLogP: 2.1
The molecule is a biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
IUPAC name: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3
Topological polar surface area: 152.0
XLogP: 5.7
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. It derives from an acrylic acid. It is a conjugate acid of a 3-nitroacrylate.
IUPAC name: (E)-3-nitroprop-2-enoic acid
SMILES: O=C(O)/C=C/[N+](=O)[O-]
SELFIES: [O][=C][Branch1][C][O][/C][=C][/N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+
Topological polar surface area: 83.1
XLogP: -0.1
The molecule is a dichlorophenol with the chloro substituents at positions 2 and 5. It has a role as a human xenobiotic metabolite.
IUPAC name: 2,5-dichlorophenol
SMILES: Oc1cc(Cl)ccc1Cl
SELFIES: [O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
IUPAC name: (5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-
Topological polar surface area: 80.6
XLogP: 5.1
The molecule is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine It is a conjugate base of an O(4)-phosphotyrosine.
IUPAC name: 2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
SMILES: NC(Cc1ccc(OP(=O)([O-])O)cc1)C(=O)[O-]
SELFIES: [N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][Ring1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2
Topological polar surface area: 140.0
XLogP: -2.6
The molecule is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene. It is a conjugate acid of a 4-methyl-3-nitrocatechol(1-).
IUPAC name: 4-methyl-3-nitrobenzene-1,2-diol
SMILES: Cc1ccc(O)c(O)c1[N+](=O)[O-]
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO4/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3,9-10H,1H3
Topological polar surface area: 86.3
XLogP: 1.9
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-oct-2-enedioic acid. It is a conjugate acid of a trans-2-octenedioyl-CoA(5-).
IUPAC name: (E)-8-[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]ethylsulfanyl]-8-oxooct-6-enoic acid
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/CCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b8-6+/t17-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 426.0
XLogP: -4.5
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[4-(trifluoromethyl)phenyl]undecanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCc1ccc(C(F)(F)F)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C42H72F3NO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(48)37(50)33(30-54-41-40(53)39(52)38(51)35(29-47)55-41)46-36(49)24-21-18-15-12-11-13-16-19-22-31-25-27-32(28-26-31)42(43,44)45/h25-28,33-35,37-41,47-48,50-53H,2-24,29-30H2,1H3,(H,46,49)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
Topological polar surface area: 169.0
XLogP: 10.2