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Hydroxy-Alpha-Sanshool

PubChem CID: 10084135

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Compound Synonyms Hydroxy-alpha-sanshool, 83883-10-7, (2E,6Z,8E,10E)-N-(2-HYDROXY-2-METHYLPROPYL)DODECA-2,6,8,10-TETRAENAMIDE, C16H25NO2, CHEMBL1084610, SCHEMBL1031361, DTXSID20700212, CHEBI:172306, HY-N6825, BDBM50318477, NSC795966, AKOS016001468, FH36486, NSC-795966, AC-34644, MS-23715, CS-0100239, E80694, 2E,6Z,8E,10E-Dodecatetraenoic acid N-(2-hydroxy-2-methylpropyl)amide
Topological Polar Surface Area 49.3
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 363.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762, Q8NER1, n.a., P34972, P21554
Iupac Name (2E,6Z,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Prediction Hob 1.0
Target Id NPT346, NPT472, NPT1287, NPT232
Xlogp 2.8
Molecular Formula C16H25NO2
Prediction Swissadme 1.0
Inchi Key LHFKHAVGGJJQFF-UEOYEZOQSA-N
Fcsp3 0.4375
Logs -2.181
Rotatable Bond Count 8.0
Logd 0.919
Compound Name Hydroxy-Alpha-Sanshool
Prediction Hob Swissadme 1.0
Exact Mass 263.189
Formal Charge 0.0
Monoisotopic Mass 263.189
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 263.37
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 4.0
Esol -2.9483621999999996
Inchi InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
Smiles C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
Nring 0.0
Defined Bond Stereocenter Count 4.0