NaturAr
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General Characteristics
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
Download
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
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity