General Characteristics
| NatID | 984 |
| Common Name | NatID_984 |
| Molecular Formula | C12H20O2 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 196.146 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 |
| Inchi Key | KGEKLUUHTZCSIP-HOSYDEDBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.76 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 14 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9081 | Xenophyllum incisum | No | Very High | de Marchese, M. J. A., Heluani, C. S. de, Catalán, C. A. N., Griffin, C. A., Vaughn, J. B., & Herz, W. (2007). Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum. Biochemical Systematics and Ecology, 35(3), 169–175. https://doi.org/10.1016/j.bse.2006.10.006 |
| 9169 | Aristolochia argentina | No | Very High | Priestap, H. A., van Baren, C. M., Di Leo Lira, P., Coussio, J. D., & Bandoni, A. L. (2003). Volatile constituents of Aristolochia argentina. Phytochemistry, 63(2), 221–225. https://doi.org/10.1016/s0031-9422(02)00751-3 |
| 9208 | Lippia integrifolia | No | Unknown | del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||