introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is a member of amphetamines and a hydrochloride. It contains a methoxyphenamine.
IUPAC name: 1-(2-methoxyphenyl)-N-methylpropan-2-amine;hydrochloride
SMILES: CNC(C)Cc1ccccc1OC.Cl
SELFIES: [C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C].[Cl]
InChI: InChI=1S/C11H17NO.ClH/c1-9(12-2)8-10-6-4-5-7-11(10)13-3;/h4-7,9,12H,8H2,1-3H3;1H
Topological polar surface area: 21.3
The molecule is a methyl ester derived from beta-(acetylthio)isobutyric acid. It is a methyl ester and a thioacetate ester. It derives from an isobutyric acid.
IUPAC name: methyl 3-acetylsulfanyl-2-methylpropanoate
SMILES: COC(=O)C(C)CSC(C)=O
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][Branch1][C][C][=O]
InChI: InChI=1S/C7H12O3S/c1-5(7(9)10-3)4-11-6(2)8/h5H,4H2,1-3H3
Topological polar surface area: 68.7
XLogP: 1.1
The molecule is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine and an alpha-L-arabinopyranose.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C19H33NO14/c1-5-10(24)12(26)14(28)19(31-5)33-15-8(3-21)32-17(29)9(20-6(2)22)16(15)34-18-13(27)11(25)7(23)4-30-18/h5,7-19,21,23-29H,3-4H2,1-2H3,(H,20,22)/t5-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19-/m0/s1
Topological polar surface area: 237.0
XLogP: -5.8
The molecule is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has a role as a nephroprotective agent, an apoptosis inhibitor, a plant metabolite, an anti-asthmatic agent, an antioxidant, an anti-inflammatory agent, a neuroprotective agent, a hepatoprotective agent and an antilipemic drug. It is an organic heterotetracyclic compound, an aromatic ether, an oxacycle and a cyclic acetal.
IUPAC name: (9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1
Topological polar surface area: 55.4
XLogP: 5.1
The molecule is a bisulfonated derivative of genistein. It derives from a genistein. It is a conjugate acid of a genistein 4',7-disulfate(2-).
IUPAC name: [4-(5-hydroxy-4-oxo-7-sulfooxychromen-3-yl)phenyl] hydrogen sulfate
SMILES: O=c1c(-c2ccc(OS(=O)(=O)O)cc2)coc2cc(OS(=O)(=O)O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][=C][O][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][O][Ring1][N]
InChI: InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)
Topological polar surface area: 191.0
XLogP: 1.5
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5,7-dihydroxy-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H20O6/c1-11(2)5-6-25-17-4-3-12(7-14(17)22)18-10-16(24)20-15(23)8-13(21)9-19(20)26-18/h3-5,7-9,18,21-23H,6,10H2,1-2H3/t18-/m0/s1
Topological polar surface area: 96.2
XLogP: 3.9
The molecule is a polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
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][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+
Topological polar surface area: 113.0
XLogP: 11.8
The molecule is a sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a sesquiterpenoid and a monocarboxylic acid.
IUPAC name: 3-methyl-2-(3-methylbutyl)-1-benzofuran-6-carboxylic acid
SMILES: Cc1c(CCC(C)C)oc2cc(C(=O)O)ccc12
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][P][Ring1][=Branch2]
InChI: InChI=1S/C15H18O3/c1-9(2)4-7-13-10(3)12-6-5-11(15(16)17)8-14(12)18-13/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)
Topological polar surface area: 50.4
XLogP: 4.2
The molecule is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is a member of adenosines, an organic sulfide and a L-cysteine derivative.
IUPAC name: (2R)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][=N][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Topological polar surface area: 208.0
XLogP: -3.9
The molecule is a bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methoxy group at position 9 and a methyl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, a bridged compound, a cyclic ketal, a cyclic ketone and an organic heteropentacyclic compound.
IUPAC name: 3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
SMILES: COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1
SELFIES: [C][O][C][=C][C][=C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][O][Ring1][#C][O][Ring1][Branch2]
InChI: InChI=1S/C20H18O6/c1-20-8-4-7-12(25-20)16-14(26-20)9-13-17(19(16)22)18(21)15-10(23-2)5-3-6-11(15)24-13/h3,5-6,9,12,22H,4,7-8H2,1-2H3
Topological polar surface area: 74.2
XLogP: 3.8
The molecule is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy group at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an aromatic ester, a polyphenol and a member of xanthones.
IUPAC name: methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate
SMILES: COC(=O)c1c(O)ccc2oc3cc(CO)cc(O)c3c(=O)c12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][=C]
InChI: InChI=1S/C16H12O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,17-19H,6H2,1H3
Topological polar surface area: 113.0
XLogP: 2.3
The molecule is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 16-hydroxyhexadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(16-hydroxyhexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
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)CCCCCCCCCCCCCCCO
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-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 421.0
XLogP: -0.2
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol. It has a role as a cofactor. It is a conjugate base of a heme d cis-diol.
IUPAC name: 3-[(17S,18R)-18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;iron
SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@@]4(O)CCC(=O)[O-])c(CCC(=O)[O-])c3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][N-1][C][Branch2][Branch1][Ring2][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@][Branch1][C][C][Branch1][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][Ring2][C].[Fe]
InChI: InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-4/t33-,34+;/m0./s1
Topological polar surface area: 147.0
The molecule is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It is a conjugate acid of a hesperetin(1-).
IUPAC name: (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Topological polar surface area: 96.2
XLogP: 2.4
The molecule is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formyl-L-glutamic acid.
IUPAC name: (2S)-2-formamidopentanedioate
SMILES: O=C([O-])CC[C@H](N=C[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C@H1][Branch1][Ring2][N][=C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1
Topological polar surface area: 109.0
XLogP: 0.3
The molecule is a N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a glycolithocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][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/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
Topological polar surface area: 89.5
XLogP: 6.3
The molecule is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a bufanolide.
IUPAC name: 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][C@][Ring1][P][Ring1][=N][O]
InChI: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
Topological polar surface area: 66.8
XLogP: 3.2
The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide and a beta-D-glucoside.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H30N2O11/c1-6(21)17-8(3-19)12(24)13(25)9(23)5-28-16-11(18-7(2)22)15(27)14(26)10(4-20)29-16/h8-16,19-20,23-27H,3-5H2,1-2H3,(H,17,21)(H,18,22)/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m0/s1
Topological polar surface area: 218.0
XLogP: -5.2
The molecule is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-D-altropyranose.
IUPAC name: (2R,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 1,4-dihydroxy-2-naphthoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(1,4-dihydroxynaphthalene-2-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
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)c1cc([O-])c2ccccc2c1[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-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O-1]
InChI: InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 441.0
XLogP: -3.2
The molecule is a progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has a role as a progestin, a progesterone receptor agonist and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a hydride of an estrane.
IUPAC name: (8S,13S,14S,17S)-13,17-dimethyl-17-propanoyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
SELFIES: [C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
Topological polar surface area: 34.1
XLogP: 3.3
The molecule is a member of the class of phosphocholines obtained by formal condensation of the phosphate group of phosphocholine with the phenolic groups of two molecules of 4-nitrophenol. It has a role as a chromogenic compound. It is a member of phosphocholines and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: 2-bis(4-nitrophenoxy)phosphoryloxyethyl-trimethylazanium
SMILES: C[N+](C)(C)CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C17H21N3O8P/c1-20(2,3)12-13-26-29(25,27-16-8-4-14(5-9-16)18(21)22)28-17-10-6-15(7-11-17)19(23)24/h4-11H,12-13H2,1-3H3/q+1
Topological polar surface area: 136.0
XLogP: 2.9
The molecule is a diterpenoid isolated from the aerial parts of 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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][Branch1][P][C@@H1][C][C@H1][C][C@@H1][Branch1][Ring1][O][C][O][C@H1][Ring1][#Branch1][O][Ring1][#Branch2][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][S][C][O][Ring1][Ring1]
InChI: InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15?,16-,19+,20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1
Topological polar surface area: 139.0
XLogP: 2.9
The molecule is a member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of triazoles, a member of benzoic acids and a member of phenols.
IUPAC name: 2-[5-[(4-hydroxyphenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILES: O=C(O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22)
Topological polar surface area: 88.2
XLogP: 2.8