General Characteristics
2D structure
NatID 1466
Common Name NatID_1466
Molecular Formula C13H18O5
Chemical Class Benzopyrans > 1-benzopyrans
Molecular Weight 254.115 g/mol
Other names 74094-54-5

 

Representations
Smiles COc1cc2c(cc1OC)[C@H](O)[C@@H](O)C(C)(C)O2
Inchi InChI=1S/C13H18O5/c1-13(2)12(15)11(14)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,14-15H,1-4H3/t11-,12+/m0/s1
Inchi Key KDBPMZIJPQTMCF-NWDGAFQWSA-N
3D Structure

 

Calculated Properties
clogP 1.27
TPSA 68.15
HBD 2
HBA 5
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 18
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10102 Ophryosporus piquerioides No Low Sigstad, E., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Sesquiterpene Lactones, Chromans, and Other Constituents of Ophryosporus piquerioides. Journal of Natural Products, 55(8), 1155–1156. https://doi.org/10.1021/np50086a022

 

Bioassay ID NPASS ID Target Activity type Activity