General Characteristics
2D structure
NatID 1349
Common Name NatID_1349
Molecular Formula C22H28O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 372.194 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC[C@@H](C)[C@](C)(CCc2ccoc2)[C@H]3C1
Inchi InChI=1S/C22H28O5/c1-14-4-8-22-13-26-20(24)18(22)10-17(27-15(2)23)11-19(22)21(14,3)7-5-16-6-9-25-12-16/h6,9-10,12,14,17,19H,4-5,7-8,11,13H2,1-3H3/t14-,17-,19-,21+,22-/m1/s1
Inchi Key ZYJMUYSCFDHWJX-ZKCBBZMJSA-N
3D Structure

 

Calculated Properties
clogP 4.07
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9713 Baccharis flabellata No Very High Juan Hikawczuk, V. E., López Verrilli, M. A., Borkowski, E. J., Sosa, M. E., Giordano, O. S., Saad, J. R., & Tonn, C. E. (2006). Antifeedant activity of neo-clerodane diterpenes from Baccharis flabellata Hook & Arn var. flabellata toward Tribolium castaneum Herbst: structure–activity relationships. Natural Product Research, 20(9), 813–819. https://doi.org/10.1080/14786410500353596

 

Bioassay ID NPASS ID Target Activity type Activity