General Characteristics
2D structure
NatID 265
Common Name 7,8-Didehydrorhyacophiline
Molecular Formula C20H18O5
Chemical Class Isocoumarans > Isobenzofuranones
Molecular Weight 338.115 g/mol
Other names 179419-80-8

 

Representations
Smiles CC1=C(C)[C@@]2(c3cccc4c3COC4=O)C[C@H](c3ccoc3)O[C@H]2O1
Inchi InChI=1S/C20H18O5/c1-11-12(2)24-19-20(11,8-17(25-19)13-6-7-22-9-13)16-5-3-4-14-15(16)10-23-18(14)21/h3-7,9,17,19H,8,10H2,1-2H3/t17-,19-,20-/m1/s1
Inchi Key FUPUQSZZDHDWSR-MISYRCLQSA-N
3D Structure

 

Calculated Properties
clogP 4.00
TPSA 57.90
HBD 0
HBA 5
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 25
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9502 Salvia reflexa No Very High Nieto, M., Gallardo V, O., Rossomando, P. C., & Tonn, C. E. (1996). 8-Hydroxysalviarin and 7,8-Didehydrorhyacophiline, Two New Diterpenes from Salvia reflexa. Journal of Natural Products, 59(9), 880–882. https://doi.org/10.1021/np960515x

 

Bioassay ID NPASS ID Target Activity type Activity