General Characteristics
2D structure
NatID 1234
Common Name NatID_1234
Molecular Formula C20H22O5
Chemical Class Naphthopyrans
Molecular Weight 342.147 g/mol
Other names 67927-55-3

 

Representations
Smiles C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@@H]1C=CC[C@@H]32
Inchi InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3/t13-,14+,15-,16-,19+,20-/m1/s1
Inchi Key OVZMEMYVSDTLOA-XNCJAFBWSA-N
3D Structure

 

Calculated Properties
clogP 3.42
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9503 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