General Characteristics
2D structure
NatID 956
Common Name NatID_956
Molecular Formula C25H28O6
Chemical Class Flavonoids > Flavans
Molecular Weight 424.189 g/mol
Other names

 

Representations
Smiles C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O
Inchi InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1
Inchi Key PCNCQAWYRGWMFH-QFIPXVFZSA-N
3D Structure

 

Calculated Properties
clogP 5.19
TPSA 107.22
HBD 4
HBA 6
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 31
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9043 Dalea elegans No Very High Peralta, M. A., Santi, M. D., Agnese, A. M., Cabrera, J. L., & Ortega, M. G. (2014). Flavanoids from Dalea elegans: Chemical reassignment and determination of kinetics parameters related to their anti-tyrosinase activity. Phytochemistry Letters, 10, 260–267. https://doi.org/10.1016/j.phytol.2014.10.012

 

Bioassay ID NPASS ID Target Activity type Activity