Tetrahydrobungeanool
PubChem CID: 5321844
Connections displayed (default: 10).
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| Compound Synonyms | Tetrahydrobungeanool, CHEMBL452912, SCHEMBL1029258, SCHEMBL4306591, C18H33NO2, (2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide, BDBM50494419, (2e,4e)-2'-hydroxy-N-isobutyl-2,4-tetradecadienamide, 200938-43-8 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P34972, P21554 |
| Iupac Name | (2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide |
| Prediction Hob | 1.0 |
| Target Id | NPT1287, NPT232 |
| Xlogp | 5.2 |
| Molecular Formula | C18H33NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJDPGFHVEKFXEZ-SQIWNDBBSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.334 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.645 |
| Compound Name | Tetrahydrobungeanool |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.251 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 295.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.363795400000001 |
| Inchi | InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ |
| Smiles | CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all