General Characteristics
2D structure
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