alpha-Humulene epoxide
PubChem CID: 14038843
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| Compound Synonyms | alpha-humulene epoxide, Humulene, epoxide, CHEMBL509909, SCHEMBL3676673, CHEBI:228331, DTXSID401316379, (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC2CC2CCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=CCC[C@@]C)O[C@@H]3CC/C=C/C%12)))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CCCCC2OC2CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCCC2OC2CCC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKQDKXOBRXTSFS-UOAUIWSESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.692 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.233 |
| Synonyms | alpha-humulene epoxide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C, C[C@H]1O[C@@]1(C)C |
| Compound Name | alpha-Humulene epoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6695072 |
| Inchi | InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@]2([C@H](O2)CC(/C=C/C1)(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all