General Characteristics
2D structure
NatID 1403
Common Name NatID_1403
Molecular Formula C23H28O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 448.173 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/CO)[C@H]12
Inchi InChI=1S/C23H28O9/c1-12-7-6-8-16(23(28)29-5)19(30-15(4)25)20(32-21(26)13(2)9-10-24)18-14(3)22(27)31-17(18)11-12/h8-9,11,17-20,24H,3,6-7,10H2,1-2,4-5H3/b12-11-,13-9+,16-8+/t17-,18-,19+,20+/m1/s1
Inchi Key WXMIYQKHLZHWAN-RIFMBZNRSA-N
3D Structure

 

Calculated Properties
clogP 1.71
TPSA 125.43
HBD 1
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
9996 Enydra fluctuans No High Bardón, A., Cardona, L., Cartagena, E., Catalán, C. A. N., & Pedro, J. R. (2001). Melampolides from Enydra anagallis. Phytochemistry, 57(1), 125–130. https://doi.org/10.1016/s0031-9422(00)00500-8

 

Bioassay ID NPASS ID Target Activity type Activity