General Characteristics
2D structure
NatID 497
Common Name NatID_497
Molecular Formula C22H28O5
Chemical Class Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
Molecular Weight 372.194 g/mol
Other names

 

Representations
Smiles CC(=O)OC/C1=C(C(=O)O)\C=C/C=C/[C@@](C)(CCc2ccoc2)[C@H](C)CC1
Inchi InChI=1S/C22H28O5/c1-16-7-8-19(15-27-17(2)23)20(21(24)25)6-4-5-11-22(16,3)12-9-18-10-13-26-14-18/h4-6,10-11,13-14,16H,7-9,12,15H2,1-3H3,(H,24,25)/b6-4-,11-5+,20-19+/t16-,22+/m1/s1
Inchi Key LLUXACMGLPHSNY-FYDCQNTESA-N
3D Structure

 

Calculated Properties
clogP 4.71
TPSA 76.74
HBD 1
HBA 4
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9258 Baccharis flabellata No Very High Saad, J. R., Davicino, J. G., & Giordano, O. S. (1988). A diterpene and flavonoids of Baccharis flabellata. Phytochemistry, 27(6), 1884–1887. https://doi.org/10.1016/0031-9422(88)80471-0

 

Bioassay ID NPASS ID Target Activity type Activity