General Characteristics
2D structure
NatID 1129
Common Name NatID_1129
Molecular Formula C21H26O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 406.163 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
Inchi InChI=1S/C21H26O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h11,15,17-18H,1,6-9H2,2-5H3/t11-,15+,17+,18-,21-/m1/s1
Inchi Key UBOLKRSAKMGLTQ-RLGLNPBTSA-N
3D Structure

 

Calculated Properties
clogP 1.81
TPSA 108.50
HBD 0
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9312 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