General Characteristics
2D structure
NatID 1236
Common Name NatID_1236
Molecular Formula C20H22O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 358.142 g/mol
Other names 138615-53-9

 

Representations
Smiles C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1C[C@H](O)[C@]13COC(=O)[C@H]1C=CC[C@H]32
Inchi InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)13(19)7-16(21)20-10-25-17(22)12(20)3-2-4-15(19)20/h2-3,5-6,9,12-16,21H,4,7-8,10H2,1H3/t12-,13+,14+,15+,16+,19-,20-/m1/s1
Inchi Key FEZPPVYOZYNLPZ-MQSBQLRUSA-N
3D Structure

 

Calculated Properties
clogP 2.39
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
9505 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