General Characteristics
2D structure
NatID 78
Common Name 7-Carboxy-8-hydroxy-1(2), 12(13)-dien-bisabolene
Molecular Formula C15H24O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 252.173 g/mol
Other names

 

Representations
Smiles CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C(=O)O)CC1
Inchi InChI=1S/C15H24O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h5-6,13,18H,4,7-10H2,1-3H3,(H,16,17)/t13-,15+/m1/s1
Inchi Key FDUZTAGLNCBNSN-HIFRSBDPSA-N
3D Structure

 

Calculated Properties
clogP 3.29
TPSA 57.53
HBD 2
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9246 Flourensia oolepis No Very High Silva, M. P., Piazza, L. A., López, D., López Rivilli, M. J., Turco, M. D., Cantero, J. J., Tourn, M. G., & Scopel, A. L. (2012). Phytotoxic activity in Flourensia campestris and isolation of (−)-hamanasic acid A as its active principle compound. Phytochemistry, 77, 140–148. https://doi.org/10.1016/j.phytochem.2011.09.020

 

Bioassay ID NPASS ID Target Activity type Activity