General Characteristics
2D structure
NatID 45
Common Name 4β-10α-Alloaromadendrane
Molecular Formula C15H26O2
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 238.193 g/mol
Other names

 

Representations
Smiles CC1(C)[C@@H]2C[C@](C)(O)C[C@H]3CC[C@@](C)(O)[C@H]3[C@@H]21
Inchi InChI=1S/C15H26O2/c1-13(2)10-8-14(3,16)7-9-5-6-15(4,17)11(9)12(10)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15-/m1/s1
Inchi Key TYUOUBYXWCSPRN-XZSFVTMWSA-N
3D Structure

 

Calculated Properties
clogP 2.58
TPSA 40.46
HBD 2
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
9294 Ambrosia artemisiifolia var. elatior No Unknown Silva, G. L., Oberti, J. C., & Herz, W. (1992). Sesquiterpene lactones and other constituents of argentine Ambrosia species. Phytochemistry, 31(3), 859–861. https://doi.org/10.1016/0031-9422(92)80029-e

 

Bioassay ID NPASS ID Target Activity type Activity