General Characteristics
2D structure
NatID 1766
Common Name NatID_1766
Molecular Formula C24H30O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 398.209 g/mol
Other names 697234-64-3

 

Representations
Smiles C/C(=C\CC1(O)Oc2cccc(C)c2C1=O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O
Inchi InChI=1S/C24H30O5/c1-16(8-6-9-17(2)19(25)13-14-23(4,5)27)12-15-24(28)22(26)21-18(3)10-7-11-20(21)29-24/h7,9-14,27-28H,6,8,15H2,1-5H3/b14-13+,16-12+,17-9+
Inchi Key GVTHSGZHUOJHBB-GCCVESNXSA-N
3D Structure

 

Calculated Properties
clogP 4.22
TPSA 83.83
HBD 2
HBA 5
Rotatable Bonds 8
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10491 Mutisia friesiana No Low Viturro, C. I., de la Fuente, J. R., & Maier, M. S. (2004). 5-Methylcoumaranones from Mutisia friesiana and Their Bioactivity. Journal of Natural Products, 67(5), 778–782. https://doi.org/10.1021/np0304058

 

Bioassay ID NPASS ID Target Activity type Activity