General Characteristics
2D structure
NatID 1110
Common Name NatID_1110
Molecular Formula C24H32O7
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 432.215 g/mol
Other names

 

Representations
Smiles COC(=O)/C(=C/CC/C(=C\CCc1ccoc1)C(=O)OC)CC/C=C(/C)COC(C)=O
Inchi InChI=1S/C24H32O7/c1-18(16-31-19(2)25)8-5-10-21(23(26)28-3)12-7-13-22(24(27)29-4)11-6-9-20-14-15-30-17-20/h8,11-12,14-15,17H,5-7,9-10,13,16H2,1-4H3/b18-8-,21-12+,22-11+
Inchi Key TVIGWHYLSFDNSI-CSLVSECFSA-N
3D Structure

 

Calculated Properties
clogP 4.48
TPSA 92.04
HBD 0
HBA 7
Rotatable Bonds 13
Aromatic Rings 1
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9269 Baccharis megapotamica var. weirii No Very High Saad, J. R., Pestchanker, M. J., & Giordano, O. S. (1987). Furanediterpenes from Baccharis thymifolia. Phytochemistry, 26(11), 3033–3035. https://doi.org/10.1016/s0031-9422(00)84587-2

 

Bioassay ID NPASS ID Target Activity type Activity