(5R)-2,6,9-Humulatrien-5-Ol-8-One
PubChem CID: 11310871
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| Compound Synonyms | CHEMBL469850, (5R)-2,6,9-humulatrien-5-ol-8-one, BDBM50242095 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (2E,4R,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBVYFPSAUFQMAK-XVCAIJIUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.391 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.806 |
| Compound Name | (5R)-2,6,9-Humulatrien-5-Ol-8-One |
| 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+/t13-/m1/s1 |
| Smiles | C/C/1=C\CC(/C=C/C(=O)/C(=C/[C@@H](C1)O)/C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all