General Characteristics
2D structure
NatID 1338
Common Name NatID_1338
Molecular Formula C21H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 390.168 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C=C[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3
Inchi InChI=1S/C21H26O7/c1-6-12(2)18(23)27-16-10-20(4)7-8-21(25-5,28-20)14(11-22)9-15-17(16)13(3)19(24)26-15/h6-9,15-17,22H,3,10-11H2,1-2,4-5H3/b12-6-,14-9-/t15-,16-,17+,20+,21-/m1/s1
Inchi Key GYHCZNPAKRNSKG-JIYICXIZSA-N
3D Structure

 

Calculated Properties
clogP 1.97
TPSA 91.29
HBD 1
HBA 7
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9666 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