1.0 2010-04-08 22:04:33 UTC 2019-11-26 02:54:43 UTC FDB000396 Mucronine D Alkaloid from the stem bark of Zizyphus jujuba (Chinese date) and Zizyphus jujuba variety inermis. Mucronine D is found in fruits. Daechuine S9 Mucronine a C37H51N5O6 661.8307 661.383934389 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-(dimethylamino)-3-phenylpropanamide 2-(dimethylamino)-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}-3-phenylpropanamide 38496-00-3 CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C/NC1=O InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16- YTPWZBXRZAQHQB-VLGSPTGOSA-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 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 Trialkylamines 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 Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenylalanine or derivatives Pyrrolidine Secondary carboxylic acid amide Tertiary aliphatic amine Tertiary amine Tertiary carboxylic acid amide logp 3.97 ALOGPS logs -4.97 ALOGPS solubility 7.12e-03 g/l ALOGPS logp 3.72 ChemAxon pka_strongest_acidic 10.99 ChemAxon pka_strongest_basic 7.24 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-(dimethylamino)-3-phenylpropanamide ChemAxon average_mass 661.8307 ChemAxon mono_mass 661.383934389 ChemAxon smiles CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C/NC1=O ChemAxon formula C37H51N5O6 ChemAxon inchi InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16- ChemAxon inchikey YTPWZBXRZAQHQB-VLGSPTGOSA-N ChemAxon polar_surface_area 129.31 ChemAxon refractivity 184.2 ChemAxon polarizability 72.05 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 92949 Specdb::MsMs 92950 Specdb::MsMs 92951 Specdb::MsMs 156654 Specdb::MsMs 156655 Specdb::MsMs 156656 HMDB29335 #<Reference:0x000055ce307bd500> Fruits Unknown generic