General Characteristics
2D structure
NatID 187
Common Name Undefined (ref 2 b)
Molecular Formula C19H21O7-
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 361.129 g/mol
Other names

 

Representations
Smiles CC1=CC2OC(=O)C[C-]2C(OC(=O)c2ccoc2)CC2(C)OC2CC1O
Inchi InChI=1S/C19H21O7/c1-10-5-14-12(6-17(21)24-14)15(25-18(22)11-3-4-23-9-11)8-19(2)16(26-19)7-13(10)20/h3-5,9,13-16,20H,6-8H2,1-2H3/q-1
Inchi Key CVXLINCXBHNUBW-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.95
TPSA 98.50
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9848 Schkuhria pinnata No High Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f

 

Bioassay ID NPASS ID Target Activity type Activity