General Characteristics
2D structure
NatID 404
Common Name Undefined (compound 7)
Molecular Formula C21H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 390.168 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12
Inchi InChI=1S/C21H26O7/c1-6-12(3)19(23)28-18-16-13(4)20(24)27-15(16)10-11(2)8-7-9-14(17(18)22)21(25)26-5/h6,9-10,15-18,22H,4,7-8H2,1-3,5H3/t15-,16+,17+,18+/m1/s1
Inchi Key GPNBBLNJDPYZAB-OWSLCNJRSA-N
3D Structure

 

Calculated Properties
clogP 2.16
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9999 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