1.02010-04-08 22:04:33 UTC2019-11-26 02:54:43 UTCFDB000397Nummularine AAlkaloid from the stem bark of Zizyphus jujuba (Chinese date). Nummularine A is found in fruits.N-Demethylnummularine DNummularine AC36H49N5O6647.8042647.368284325N-{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-phenylpropanamideN-{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-phenylpropanamide53947-95-8CCC(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=OInChI=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.OligopeptidesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAromatic heteropolycyclic compoundsAlkyl aryl ethersAlpha amino acid amidesAmphetamines and derivativesAnisolesAralkylaminesAzacyclic compoundsCarbonyl compoundsCyclic peptidesDialkylaminesFatty amidesHydrocarbon derivativesLactamsLeucine and derivativesMacrolactamsN-acyl-alpha amino acids and derivativesN-acylpyrrolidinesOrganic oxidesOrganopnictogen compoundsOxacyclic compoundsPhenylalanine and derivativesSecondary carboxylic acid amidesTertiary carboxylic acid amidesAlkyl aryl etherAlpha-amino acid amideAlpha-amino acid or derivativesAlpha-oligopeptideAmineAmino acid or derivativesAmphetamine or derivativesAnisoleAralkylamineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCyclic alpha peptideEtherFatty acylFatty amideHydrocarbon derivativeLactamLeucine or derivativesMacrolactamMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesN-acylpyrrolidineN-substituted-alpha-amino acidOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOxacyclePhenylalanine or derivativesPyrrolidineSecondary aliphatic amineSecondary amineSecondary carboxylic acid amideTertiary carboxylic acid amidelogp3.33logs-5.03solubility6.06e-03 g/lmelting_pointMp 235-240° dec.logp3.34pka_strongest_acidic11.04pka_strongest_basic8.34iupacN-{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-phenylpropanamideaverage_mass647.8042mono_mass647.368284325smilesCCC(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=OformulaC36H49N5O6inchiInChI=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-inchikeyBZZQDUJJXJCFBF-ICFOKQHNSA-Npolar_surface_area138.1refractivity178.9polarizability70.27rotatable_bond_count11acceptor_count7donor_count4physiological_charge1formal_charge0Specdb::MsMs89115Specdb::MsMs89116Specdb::MsMs89117Specdb::MsMs151971Specdb::MsMs151972Specdb::MsMs151973HMDB29336#<Reference:0x00005556763a7d08>FruitsUnknowngeneric