General Characteristics
2D structure
NatID 506
Common Name penduletina
Molecular Formula C18H16O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 344.090 g/mol
Other names 569-80-2

 

Representations
Smiles COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC
Inchi InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
Inchi Key YSXFFLGRZJWNFM-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.90
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10023 Tessaria integrifolia No Unknown Guerreiro, E., Pestchanker, M. J., Vitto, L. D., & Giordano, O. S. (1990). Sesquiterpenes and flavonoids from Tessaria species. Phytochemistry, 29(3), 877–879. https://doi.org/10.1016/0031-9422(90)80037-h
10107 Acanthospermum australe No Low Debenedetti, S., Martino, V., Palacios, P., & Coussio, J. D. (1987). 6-Methoxy Flavonoids from Acanthospermum australe. Journal of Natural Products, 50(2), 325–325. https://doi.org/10.1021/np50050a054

 

Bioassay ID NPASS ID Target Activity type Activity