1.02010-04-08 22:10:08 UTC2019-11-26 03:06:38 UTCFDB012365Adouetine YAlkaloid from the root bark of Ceanothus americanus (New Jersey tea). Adouetine Y is found in tea.a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9CIC34H40N4O4568.7058568.304955788N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide2-(dimethylamino)-N-[(10Z)-5,8-dioxo-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide19542-38-2CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-GVFKEVFAPIUOAI-MRCUWXFGSA-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 derivativesAralkylaminesAzacyclic compoundsCarbonyl compoundsCyclic peptidesFatty amidesHydrocarbon derivativesLactamsMacrolactamsN-acyl-alpha amino acids and derivativesOrganic oxidesOrganopnictogen compoundsOxacyclic compoundsPhenylalanine and derivativesSecondary carboxylic acid amidesTrialkylaminesAlkyl aryl etherAlpha-amino acid amideAlpha-amino acid or derivativesAlpha-oligopeptideAmineAmino acid or derivativesAmphetamine or derivativesAralkylamineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCyclic alpha peptideEtherFatty acylFatty amideHydrocarbon derivativeLactamMacrolactamMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOxacyclePhenylalanine or derivativesSecondary carboxylic acid amideTertiary aliphatic amineTertiary aminelogp4.24logs-5.48solubility1.90e-03 g/lmelting_pointMp 292°logp4.78pka_strongest_acidic11.22pka_strongest_basic7.24iupacN-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamideaverage_mass568.7058mono_mass568.304955788smilesCCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1formulaC34H40N4O4inchiInChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-inchikeyGVFKEVFAPIUOAI-MRCUWXFGSA-Npolar_surface_area99.77refractivity163.58polarizability60.2rotatable_bond_count8acceptor_count5donor_count3physiological_charge1formal_charge0Specdb::CMs23341Specdb::MsMs87525Specdb::MsMs87526Specdb::MsMs87527Specdb::MsMs150045Specdb::MsMs150046Specdb::MsMs150047Specdb::MsMs2309952Specdb::MsMs2309953Specdb::MsMs2309954Specdb::MsMs2655599Specdb::MsMs2655600Specdb::MsMs2655601HMDB34101#<Reference:0x0000555675d66ed0>Black teaType 1Green teaType 1Herbal teaType 1Red teaType 1TeaType 1specificCamellia sinensis4442