5-Hydroxyzerumbone
PubChem CID: 11218563
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| Compound Synonyms | 5-hydroxyzerumbone, 5-hydroxy-2E,6E,9E-humulatrien-8-one, (2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one, CHEMBL4452023, CHEBI:66050, NBVYFPSAUFQMAK-HNNGZUARSA-, Q27134560, InChI=1/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+ |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBVYFPSAUFQMAK-HNNGZUARSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.391 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.806 |
| Compound Name | 5-Hydroxyzerumbone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.0758018 |
| Inchi | InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+ |
| Smiles | C/C/1=C\CC(/C=C/C(=O)/C(=C/C(C1)O)/C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Source_db:cmaup_ingredients