General Characteristics
| NatID | 384 |
| Common Name | Humulenedione |
| Molecular Formula | C15H24O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 236.178 g/mol |
| Other names | 147914-20-3 |
Representations
| Smiles | C[C@H]1CC=CC(C)(C)CC(=O)[C@H](C)CCC1=O |
| Inchi | InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12+/m0/s1 |
| Inchi Key | MSVVNYKZJZHIJV-NWDGAFQWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.55 |
| TPSA | 34.14 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10024 | Lippia integrifolia | No | High | Catalán, C. A. N., de Lampasona, M. E. P., de Fenik, I. J. S., Cerda-García-Rojas, C. M., & Joseph-Nathan, P. (1993). Structure and Conformation of a Humulenedione from Lippia integrifolia. Journal of Natural Products, 56(3), 381–385. https://doi.org/10.1021/np50093a010 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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