General Characteristics
2D structure
NatID 1384
Common Name NatID_1384
Molecular Formula C20H30O3
Chemical Class Fatty Acyls > Fatty acids and conjugates
Molecular Weight 318.219 g/mol
Other names

 

Representations
Smiles CC1=CCC2C(=CC(=O)CC2(C)C)[C@]1(C)CCC(C)CC(=O)O
Inchi InChI=1S/C20H30O3/c1-13(10-18(22)23)8-9-20(5)14(2)6-7-16-17(20)11-15(21)12-19(16,3)4/h6,11,13,16H,7-10,12H2,1-5H3,(H,22,23)/t13?,16?,20-/m1/s1
Inchi Key QZOXFPXAAQSWEA-VRGJXPMKSA-N
3D Structure

 

Calculated Properties
clogP 4.78
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9883 Ophryosporus charua No High Favier, L. S., Nieto, M., Giordano, O. S., & Tonn, C. E. (1997). Diterpenoids and flavonoids from Ophryosporus charrua. Phytochemistry, 45(7), 1469–1474. https://doi.org/10.1016/s0031-9422(97)00147-7

 

Bioassay ID NPASS ID Target Activity type Activity