General Characteristics
2D structure
NatID 1235
Common Name NatID_1235
Molecular Formula C20H22O6
Chemical Class Naphthopyrans
Molecular Weight 358.142 g/mol
Other names 179419-79-5

 

Representations
Smiles C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@@H]1C=CC[C@@H]32
Inchi InChI=1S/C20H22O6/c1-18-9-14(12-5-8-24-10-12)26-17(22)20(18,23)7-6-19-11-25-16(21)13(19)3-2-4-15(18)19/h2-3,5,8,10,13-15,23H,4,6-7,9,11H2,1H3/t13-,14+,15+,18+,19+,20-/m0/s1
Inchi Key OAXALZWGNZKDGA-HZTOIDEUSA-N
3D Structure

 

Calculated Properties
clogP 2.53
TPSA 85.97
HBD 1
HBA 6
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9504 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