1.0 2010-04-08 22:10:13 UTC 2019-11-26 03:06:57 UTC FDB012519 Adouetine X Alkaloid from Ceanothus americanus (New Jersey tea) and Zizyphus jujuba variety inermis. Adouetine X is found in tea and fruits. 2-(Dimethylamino)-4-methyl-N-[3-(1-methylethyl)-7-(1-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]-hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9CI Ceanothamine B C28H44N4O4 500.6734 500.336255916 N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide 2-(dimethylamino)-N-[(10Z)-3-isopropyl-5,8-dioxo-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylpentanamide 19542-37-1 CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14- OMVRKRVDDRUXPW-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 Alkyl aryl ethers Alpha amino acid amides Azacyclic compounds Benzenoids Carbonyl compounds Cyclic peptides Hydrocarbon derivatives Lactams Leucine and derivatives Macrolactams N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Trialkylamines 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 Hydrocarbon derivative Lactam Leucine or derivatives Macrolactam N-acyl-alpha amino acid or derivatives N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Secondary carboxylic acid amide Tertiary aliphatic amine Tertiary amine logp 3.42 ALOGPS logs -4.41 ALOGPS solubility 1.97e-02 g/l ALOGPS melting_point Mp 279-280.5° logp 3.89 ChemAxon pka_strongest_acidic 11.38 ChemAxon pka_strongest_basic 7.8 ChemAxon iupac N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide ChemAxon average_mass 500.6734 ChemAxon mono_mass 500.336255916 ChemAxon smiles CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C ChemAxon formula C28H44N4O4 ChemAxon inchi InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14- ChemAxon inchikey OMVRKRVDDRUXPW-PFONDFGASA-N ChemAxon polar_surface_area 99.77 ChemAxon refractivity 141.77 ChemAxon polarizability 55.35 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15046 Specdb::MsMs 66123 Specdb::MsMs 66124 Specdb::MsMs 66125 Specdb::MsMs 123609 Specdb::MsMs 123610 Specdb::MsMs 123611 Specdb::MsMs 2273784 Specdb::MsMs 2273785 Specdb::MsMs 2273786 Specdb::MsMs 3091214 Specdb::MsMs 3091215 Specdb::MsMs 3091216 HMDB34216 #<Reference:0x000055ce324f2df0> Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442