General Characteristics
2D structure
NatID 1376
Common Name NatID_1376
Molecular Formula C22H28O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 404.184 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CO)[C@@H]12
Inchi InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)10-19-21(15(4)22(26)29-19)18(8-12)28-20(25)9-13(2)11-23/h6,9-10,17-19,21,23H,4,7-8,11H2,1-3,5H3/b12-6+,13-9+,14-10-/t17-,18+,19-,21+/m0/s1
Inchi Key WEDSOCSUZTUNGQ-NDCHMDHSSA-N
3D Structure

 

Calculated Properties
clogP 2.55
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9842 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