Zerumboneoxide
PubChem CID: 52940771
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| Compound Synonyms | zerumboneoxide, CHEBI:66502, (2R,3R)-epoxy-6E,9E-Humulatrien-8-one, Zerumbone epoxide, (1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one, (1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-one, CHEMBL1240930, Q27135106, 74430-75-4 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXYYOHOTPOQJPD-QNKGIFIZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.71 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.239 |
| Compound Name | Zerumboneoxide |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3719018 |
| Inchi | InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1 |
| Smiles | C/C/1=C\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all