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Hydroxy-Gamma-Isosanshool

PubChem CID: 14135316

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Compound Synonyms 127514-62-9, (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide, N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide, Hydroxy-gamma-isosanshool, Hydroxy-g-isosanshool, CHEMBL3086845, 2,4,8,10,12-Tetradecapentaenamide, N-(2-hydroxy-2-methylpropyl)-, (2E,4E,8E,10E,12E)-, C18H27NO2, Hydroxyl-gamma-isosanshool, Hydroxy-I(3)-isosanshool, Hydroxyl-?, A-?isosanshool, Hydroxyl-???-?isosanshool, Hydroxyl-?gamma-?isosanshool, SCHEMBL1030779, CHEBI:174066, DTXSID201314791, HY-N7014, BDBM50494420, LMFA08020186, AKOS040744259, DA-54167, CS-0101578
Topological Polar Surface Area 49.3
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 21.0
Description Constituent of Zanthoxylum subspecies N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide is found in herbs and spices.
Isotope Atom Count 0.0
Molecular Complexity 426.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P34972, P21554
Iupac Name (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide
Prediction Hob 1.0
Target Id NPT1287, NPT232
Xlogp 3.5
Molecular Formula C18H27NO2
Prediction Swissadme 0.0
Inchi Key CRPPMKFSMRODIQ-FMBIJHKPSA-N
Fcsp3 0.3888888888888889
Logs -2.251
Rotatable Bond Count 9.0
Logd 0.729
Synonyms Hydroxy-g-isosanshool, N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide
Compound Name Hydroxy-Gamma-Isosanshool
Prediction Hob Swissadme 0.0
Exact Mass 289.204
Formal Charge 0.0
Monoisotopic Mass 289.204
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 289.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 5.0
Esol -3.4469978
Inchi InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+
Smiles C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O
Nring 0.0
Defined Bond Stereocenter Count 5.0