General Characteristics
2D structure
NatID 43
Common Name Cumanin
Molecular Formula C15H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 266.152 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C[C@H](O)[C@H](O)[C@@]3(C)C[C@@H]12
Inchi InChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,13-,15-/m0/s1
Inchi Key ZFCRHGITKWEXDY-CXARIUFVSA-N
3D Structure

 

Calculated Properties
clogP 1.26
TPSA 66.76
HBD 2
HBA 4
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9252 Ambrosia tenuifolia No Very High Oberti, J. C., Silva, G. L., Sosa, V. E., Kulanthaivel, P., & Herz, W. (1986). Ambrosanolides and secoambrosanolides from Ambrosia tenuifolia. Phytochemistry, 25(6), 1355–1358. https://doi.org/10.1016/s0031-9422(00)81289-3

 

Bioassay ID NPASS ID Target Activity type Activity