General Characteristics
2D structure
NatID 1336
Common Name NatID_1336
Molecular Formula C20H24O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 376.152 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@H]3O[C@](C)(C=CC(=O)[C@@H]3CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
Inchi InChI=1S/C20H24O7/c1-5-10(2)18(23)25-14-8-20(4)7-6-13(22)12(9-21)16(27-20)17-15(14)11(3)19(24)26-17/h5-7,12,14-17,21H,3,8-9H2,1-2,4H3/b10-5-/t12-,14+,15+,16-,17-,20+/m0/s1
Inchi Key DMDBCXDDYFSQJT-YZBHMKTRSA-N
3D Structure

 

Calculated Properties
clogP 1.26
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9664 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