General Characteristics
2D structure
NatID 1333
Common Name NatID_1333
Molecular Formula C19H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 314.152 g/mol
Other names

 

Representations
Smiles CC(C)=CC(O)C/C(C)=C\COc1ccc2ccc(=O)oc2c1
Inchi InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8-
Inchi Key VNADFOGBKXRWGC-ZSOIEALJSA-N
3D Structure

 

Calculated Properties
clogP 3.84
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9661 Baccharis darwinii No Very High Kurdelas, R. R., Lima, B., Tapia, A., Egly Feresin, G., Gonzalez Sierra, M., Rodríguez, M. V., Zacchino, S., Enriz, R. D., & Freile, M. L. (2010). Antifungal Activity of Extracts and Prenylated Coumarins Isolated from Baccharis darwinii Hook & Arn. (Asteraceae). Molecules, 15(7), 4898–4907. https://doi.org/10.3390/molecules15074898

 

Bioassay ID NPASS ID Target Activity type Activity