General Characteristics
2D structure
NatID 365
Common Name Integrifolian-1,5-dione
Molecular Formula C15H24O2
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 236.178 g/mol
Other names

 

Representations
Smiles C[C@@H]1CCC(=O)[C@]2(C)C[C@@H]2CC(C)(C)CC1=O
Inchi InChI=1S/C15H24O2/c1-10-5-6-13(17)15(4)8-11(15)7-14(2,3)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11+,15-/m1/s1
Inchi Key KNPZDKSAZHSFTN-JRPNMDOOSA-N
3D Structure

 

Calculated Properties
clogP 3.39
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
9201 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