General Characteristics
2D structure
NatID 1136
Common Name NatID_1136
Molecular Formula C23H28O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 448.173 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC(C)=O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
Inchi InChI=1S/C23H28O9/c1-12(2)20(26)29-17-9-13(3)23(31-15(5)25)8-7-22(6,32-23)10-18-19(17)16(21(27)30-18)11-28-14(4)24/h10,13,17H,1,7-9,11H2,2-6H3/b18-10+/t13-,17+,22-,23+/m1/s1
Inchi Key QWSYWPJZCITSTK-BKYVXDIVSA-N
3D Structure

 

Calculated Properties
clogP 2.64
TPSA 114.43
HBD 0
HBA 9
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9319 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