1.0 2010-04-08 22:04:33 UTC 2019-11-26 02:54:43 UTC FDB000397 Nummularine A Alkaloid from the stem bark of Zizyphus jujuba (Chinese date). Nummularine A is found in fruits. N-Demethylnummularine D Nummularine A C36H49N5O6 647.8042 647.368284325 N-{1-[(13Z)-10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide N-{1-[(13Z)-16-methoxy-8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide 53947-95-8 CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/NC1=O InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15- BZZQDUJJXJCFBF-ICFOKQHNSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Alkyl aryl ethers Alpha amino acid amides Amphetamines and derivatives Anisoles Aralkylamines Azacyclic compounds Carbonyl compounds Cyclic peptides Dialkylamines Fatty amides Hydrocarbon derivatives Lactams Leucine and derivatives Macrolactams N-acyl-alpha amino acids and derivatives N-acylpyrrolidines Organic oxides Organopnictogen compounds Oxacyclic compounds Phenylalanine and derivatives Secondary carboxylic acid amides Tertiary carboxylic acid amides Alkyl aryl ether Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Amphetamine or derivatives Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Ether Fatty acyl Fatty amide Hydrocarbon derivative Lactam Leucine or derivatives Macrolactam Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenylalanine or derivatives Pyrrolidine Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 3.33 ALOGPS logs -5.03 ALOGPS solubility 6.06e-03 g/l ALOGPS melting_point Mp 235-240° dec. logp 3.34 ChemAxon pka_strongest_acidic 11.04 ChemAxon pka_strongest_basic 8.34 ChemAxon iupac N-{1-[(13Z)-10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide ChemAxon average_mass 647.8042 ChemAxon mono_mass 647.368284325 ChemAxon smiles CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/NC1=O ChemAxon formula C36H49N5O6 ChemAxon inchi InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15- ChemAxon inchikey BZZQDUJJXJCFBF-ICFOKQHNSA-N ChemAxon polar_surface_area 138.1 ChemAxon refractivity 178.9 ChemAxon polarizability 70.27 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89115 Specdb::MsMs 89116 Specdb::MsMs 89117 Specdb::MsMs 151971 Specdb::MsMs 151972 Specdb::MsMs 151973 HMDB29336 #<Reference:0x000055ce333c2308> Fruits Unknown generic