General Characteristics
2D structure
NatID 1377
Common Name NatID_1377
Molecular Formula C23H30O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 434.194 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)CC[C@@H](OC(=O)/C(=C/CO)CO)C12
Inchi InChI=1S/C23H30O8/c1-13-5-7-18(29-16(4)26)14(2)11-20-21(15(3)22(27)31-20)19(8-6-13)30-23(28)17(12-25)9-10-24/h5,9,11,18-21,24-25H,3,6-8,10,12H2,1-2,4H3/b13-5+,14-11-,17-9+/t18-,19+,20+,21?/m0/s1
Inchi Key PEIXHYMEHSIIPK-CSRHVRQCSA-N
3D Structure

 

Calculated Properties
clogP 1.92
TPSA 119.36
HBD 2
HBA 8
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9843 Schkuhria pinnata No High Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f

 

Bioassay ID NPASS ID Target Activity type Activity