General Characteristics
2D structure
NatID 1123
Common Name NatID_1123
Molecular Formula C20H26O7
Chemical Class Fatty Acyls > Fatty acid esters
Molecular Weight 378.168 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2
Inchi InChI=1S/C20H26O7/c1-5-11(2)17(22)25-14-8-12(3)20(24)7-6-19(4,27-20)9-15-16(14)13(10-21)18(23)26-15/h5,9,12,14,21,24H,6-8,10H2,1-4H3/b11-5+,15-9+/t12-,14+,19-,20+/m1/s1
Inchi Key TVCSPTBQHQMYOG-BFWKSYKFSA-N
3D Structure

 

Calculated Properties
clogP 1.89
TPSA 102.29
HBD 2
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9306 Vernonanthura pinguis No Unknown Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5

 

Bioassay ID NPASS ID Target Activity type Activity