gamma-Sanshool
PubChem CID: 6440615
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| Compound Synonyms | gamma-Sanshool, 78886-65-4, (2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide, 2,4,8,10,12-Tetradecapentaenamide, N-(2-methylpropyl)-, (2E,4E,8Z,10E,12E)-, (2E,4E,8Z,10E,12E)-N-Isobutyltetradeca-2,4,8,10,12-pentaenamide, Gamma-Sanshool Solution in Methanol, 100ug/mL, C18H27NO, I(3)-Sanshool, SCHEMBL1028870, CHEBI:66167, DTXSID201318436, LMFA08020179, MSK157376-100M, 1ST157376-100M, HY-111880, CS-0093337, E87179, Q27134695 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| 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)NCCC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty amides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H27NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVUKDCFEXVWYBN-JDXPBYPHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.121 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.781 |
| Synonyms | sanshool,gamma- |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C(=O)NC, C/C=CC=CC=CC |
| Compound Name | gamma-Sanshool |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.209 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 273.4 |
| 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 | -4.229803999999999 |
| Inchi | InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,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 |
| 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_INto/from Beaucarnea Recurvata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Centaurea Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cotylelobium Scabriusculum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cratystylis Conocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diospyros Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Diospyros Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gutenbergia Cordifolia (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scorzonera Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Trapa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Myriacanthum (Plant) Rel Props:Reference:ISBN:9788185042138 - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all