| Compound | beta-caryophyllene oxide |
| NPACT-Id | NPACT01145 |
| IUPAC | - |
| Synonyms | (-)-Epoxycaryophyllene;(-)-Caryophyllene oxide;(1R,4R,6R,10S)-9-Methylene-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecane; |
| PubChem Id | 1742210 |
| Class | Terpenoids |
| In-vitro anticancer activity | 8 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | AKT1 | CASP3 | CCND1 | CDKN1A | COX-2 | MAPK1 | MAPK8 | MTOR | PARP1 | PIK3CA | RPS6KB1 | TP53 | VEGFA | All | |
| Properties | Physical Elemental Topological |
| InChi Key | NVEQFIOZRFFVFW-RGCMKSIDSA-N |
| InChi | 1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 |
| SMILES | O1[C@]2([C@H]1CCC(=C)[C@@H]1[C@H](C(C1)(C)C)CC2)C |
|
SMART | [H]C([H])=C1C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[H] |
| CAS No. | 1139-30-6 |
|
Structure
Download | 
|
| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C515179 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, Sigma-Aldrich, ZINC, |
| Drug-Likeliness Filters | Lipinski's rule of five | Yes |
| Ghose filter | Yes |
| Veber filter | Yes |
| Muegge Filter | Yes |
| Similarity Search | Human metabolite database | FDA approved drugs |