General Characteristics
2D structure
NatID 1022
Common Name NatID_1022
Molecular Formula C20H24O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 344.162 g/mol
Other names

 

Representations
Smiles C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12
Inchi InChI=1S/C20H24O5/c1-6-9(2)19(22)24-15-7-10(3)13-8-14(21)11(4)16(13)18-17(15)12(5)20(23)25-18/h6,13-18,21H,3-5,7-8H2,1-2H3/b9-6-/t13-,14-,15-,16-,17+,18+/m0/s1
Inchi Key SDRJABGPZHYDOV-WPSQCNNFSA-N
3D Structure

 

Calculated Properties
clogP 2.48
TPSA 72.83
HBD 1
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9134 Helenium uniflorum No Very High Giordano, O. S., Guerreiro, E., Pestchanker, M. J., Guzman, J., Pastor, D., & Guardia, T. (1990). The Gastric Cytoprotective Effect of Several Sesquiterpene Lactones. Journal of Natural Products, 53(4), 803–809. https://doi.org/10.1021/np50070a004

 

Bioassay ID NPASS ID Target Activity type Activity