General Characteristics
2D structure
NatID 1337
Common Name NatID_1337
Molecular Formula C20H22O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 358.142 g/mol
Other names

 

Representations
Smiles C=C1C(=O)C=C[C@]2(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1O2
Inchi InChI=1S/C20H22O6/c1-6-10(2)18(22)24-14-9-20(5)8-7-13(21)11(3)16(26-20)17-15(14)12(4)19(23)25-17/h6-8,14-17H,3-4,9H2,1-2,5H3/b10-6-/t14-,15-,16+,17+,20-/m1/s1
Inchi Key UEENBALCOGSNKE-LHAJNPLPSA-N
3D Structure

 

Calculated Properties
clogP 2.20
TPSA 78.90
HBD 0
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9665 Helianthus petiolaris No Very High Meragelman, K. M., Espinar, L. A., & Sosa, V. E. (1998). New Sesquiterpene Lactones and Other Constituents from Helianthus petiolaris. Journal of Natural Products, 61(1), 105–107. https://doi.org/10.1021/np9701384

 

Bioassay ID NPASS ID Target Activity type Activity