General Characteristics
2D structure
NatID 498
Common Name NatID_498
Molecular Formula C20H24O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 312.173 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@@]23COC(=O)C2=CC=C[C@@H]3[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H24O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m1/s1
Inchi Key NLSPLEIAOWRBOI-SIKIZQCASA-N
3D Structure

 

Calculated Properties
clogP 4.30
TPSA 39.44
HBD 0
HBA 3
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9136 Baccharis flabellata No Very High Juan Hikawczuk, V. E., Rossomando, P. C., Giordano, O. S., & Saad, J. R. (2002). neo-Clerodane diterpenoids from Baccharis flabellata. Phytochemistry, 61(4), 389–394. https://doi.org/10.1016/s0031-9422(02)00241-8

 

Bioassay ID NPASS ID Target Activity type Activity