beta-Sanshool
PubChem CID: 6506170
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | beta-sanshool, (2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide, 10076-00-3, CHEBI:66166, (2E,6E,8E,10E)-N-Isobutyldodeca-2,6,8,10-tetraenamide, SCHEMBL4882724, SCHEMBL4882735, LMFA08020167, PD120399, Q27134694 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C16H25NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBXYHCVXUCYYJT-UMYNZBAMSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.803 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.336 |
| Compound Name | beta-Sanshool |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 247.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.7311684 |
| Inchi | InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,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 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beaucarnea Recurvata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cotylelobium Scabriusculum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cratystylis Conocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Diospyros Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Diospyros Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Diospyros Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Gutenbergia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scorzonera Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trapa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:cmaup_ingredients