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Hydroxy-Gamma-Sanshool

PubChem CID: 14135317

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Compound Synonyms Hydroxy-gamma-Sanshool, 78886-66-5, CHEBI:81359, (2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide, CHEMBL3086846, C18H27NO2, Hydroxy-g-sanshool, Hydroxy-_-sanshool, Hydroxy-I3-sanshool, Hydroxy-??-sanshool, SCHEMBL1030994, HY-N6823, BDBM50494421, AKOS040760143, FS-7280, AC-34646, DA-54168, CS-0100237, C17827, E88600, Q27155297
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 49.3
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Np Classifier Class N-acyl amines
Deep Smiles C/C=C/C=C/C=CCC/C=C/C=C/C=O)NCCO)C)C
Heavy Atom Count 21.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty amides
Isotope Atom Count 0.0
Molecular Complexity 426.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P34972, P21554
Iupac Name (2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT1287, NPT232
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C18H27NO2
Prediction Swissadme 0.0
Inchi Key CRPPMKFSMRODIQ-JDXPBYPHSA-N
Silicos It Class Soluble
Fcsp3 0.3888888888888889
Logs -2.51
Rotatable Bond Count 9.0
Logd 0.87
Synonyms hydroxy-gamma-sanshool
Esol Class Soluble
Functional Groups C/C=C/C=C/C(=O)NC, C/C=CC=CC=CC, CO
Compound Name Hydroxy-Gamma-Sanshool
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
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 5.0
Lipinski Rule Of 5 True
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
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 5.0
Egan Rule True
Np Classifier Superclass Fatty amides

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bellium Bellidioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Centaurea Calcitrapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Coleus Esquirolii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Consolida Hohenackeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cynara Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Echinosophora Koreensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Elegia Deusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Erica Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Garcinia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Jacobaea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Kielmeyera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Leucas Neufliseana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lithospermum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Litsea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Matricaria Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Platonia Insignis (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Reaumuria Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Salvia Munzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Sarcococca Vagans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Senecio Densiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Sida Veronicaefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Solanum Transcaucasicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Tecoma Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Trachelospermum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Udotea Petiolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Ulmus Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Wedelia Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Wikstroemia Chamaedaphne (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Zanthoxylum Myriacanthum (Plant) Rel Props:Reference:ISBN:9788185042138
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