(2R,3S,5R)-2,3-Epoxy-6,9-Humuladien-5-Ol-8-One
PubChem CID: 11218910
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| Compound Synonyms | CHEMBL503727, (2R,3S,5R)-2,3-epoxy-6,9-humuladien-5-ol-8-one, (1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-one, (1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one, 2,3-EHDO, BDBM50242098 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (1R,3R,4E,7E,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTKZIRJGSBHFAV-VLROITNISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.937 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.561 |
| Compound Name | (2R,3S,5R)-2,3-Epoxy-6,9-Humuladien-5-Ol-8-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7717956 |
| Inchi | InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](C[C@@]2([C@H](O2)CC(/C=C/C1=O)(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all