1.0 2010-04-08 22:10:23 UTC 2019-11-26 03:07:43 UTC FDB012847 Americine Alkaloid from the root bark of Ceanothus americanus (New Jersey tea). Americine is found in tea. N-[7-(1H-Indol-3-ylmethyl)-3-(1-methylethyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide, 9CI C31H39N5O4 545.6725 545.300204761 N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide N-[(10Z)-7-(1H-indol-3-ylmethyl)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide 18867-84-0 CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14- SBDJWBSJRCPRDV-PFONDFGASA-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 3-alkylindoles Alkyl aryl ethers Alpha amino acid amides Azacyclic compounds Benzenoids Carbonyl compounds Cyclic peptides Dialkylamines Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Substituted pyrroles Valine and derivatives 3-alkylindole Alkyl aryl ether Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Ether Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam N-acyl-alpha amino acid or derivatives N-acyl-amine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrrole Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Substituted pyrrole Valine or derivatives logp 2.90 ALOGPS logs -5.18 ALOGPS solubility 3.62e-03 g/l ALOGPS melting_point Mp 135.5-137° logp 3.57 ChemAxon pka_strongest_acidic 11.29 ChemAxon pka_strongest_basic 8.9 ChemAxon iupac N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide ChemAxon average_mass 545.6725 ChemAxon mono_mass 545.300204761 ChemAxon smiles CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C ChemAxon formula C31H39N5O4 ChemAxon inchi InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14- ChemAxon inchikey SBDJWBSJRCPRDV-PFONDFGASA-N ChemAxon polar_surface_area 124.35 ChemAxon refractivity 153.91 ChemAxon polarizability 58.84 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22795 Specdb::MsMs 47130 Specdb::MsMs 47131 Specdb::MsMs 47132 Specdb::MsMs 167892 Specdb::MsMs 167893 Specdb::MsMs 167894 Specdb::MsMs 2355990 Specdb::MsMs 2355991 Specdb::MsMs 2355992 Specdb::MsMs 2607126 Specdb::MsMs 2607127 Specdb::MsMs 2607128 HMDB34441 #<Reference:0x000055ce32ff6350> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442