General Characteristics
2D structure
NatID 1107
Common Name NatID_1107
Molecular Formula C22H32O7
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 408.215 g/mol
Other names

 

Representations
Smiles COC(=O)/C(=C/CCc1ccoc1)CC/C=C(\CC[C@H](O)C(C)(C)O)C(=O)OC
Inchi InChI=1S/C22H32O7/c1-22(2,26)19(23)12-11-18(21(25)28-4)10-6-9-17(20(24)27-3)8-5-7-16-13-14-29-15-16/h8,10,13-15,19,23,26H,5-7,9,11-12H2,1-4H3/b17-8+,18-10+/t19-/m0/s1
Inchi Key WILPRVDBMLKDJM-UAXKEHNXSA-N
3D Structure

 

Calculated Properties
clogP 3.10
TPSA 106.20
HBD 2
HBA 7
Rotatable Bonds 12
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9266 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