N-Isobutyl-2,4,8,10,12-tetradecapentaenamide
PubChem CID: 5318518
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| Compound Synonyms | N-Isobutyl-2,4,8,10,12-tetradecapentaenamide, (2E,4E,8E,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide, CHEMBL3086844, 98168-69-5, C18H27NO, (2E,4E,8E,10E,12E)-N-Isobutyltetradeca-2,4,8,10,12-pentaenamide, g-Sanshool, SCHEMBL4883428, SCHEMBL4883442, CHEBI:165538, BDBM50494417, LMFA08020195, (2e,4e,8e,10e,12e)-N-isobutyl-2,4,8,10,12-tetradecapenta-enamide |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of Zanthoxylum piperitum (Japanese pepper tree) and other Zanthoxylum subspecies N-Isobutyl-2,4,8,10,12-tetradecapentaenamide is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34972, Q9NSD7, P43116, Q9H3N8, P23945, P49683, P21554, Q8TDV0, Q9UNW8, Q9Y2T6 |
| Iupac Name | (2E,4E,8E,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide |
| Prediction Hob | 1.0 |
| Class | Carboximidic acids and derivatives |
| Target Id | NPT1287, NPT232 |
| Xlogp | 4.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboximidic acids |
| Molecular Formula | C18H27NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVUKDCFEXVWYBN-FMBIJHKPSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.985 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.504 |
| Synonyms | g-Sanshool, N-Isobutyl-2,4,8,10,12-tetradecapentaenamide |
| Substituent Name | Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Carboximidic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aliphatic acyclic compound |
| Compound Name | N-Isobutyl-2,4,8,10,12-tetradecapentaenamide |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 5.0 |
| 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 |
| Defined Bond Stereocenter Count | 5.0 |
- 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: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:cmaup_ingredients;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 Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all