General Characteristics
2D structure
NatID 502
Common Name NatID_502
Molecular Formula C22H30O6
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 390.204 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1C=C(C(=O)O)[C@]2(CO)CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]2C1
Inchi InChI=1S/C22H30O6/c1-14-4-8-22(13-23)18(20(25)26)10-17(28-15(2)24)11-19(22)21(14,3)7-5-16-6-9-27-12-16/h6,9-10,12,14,17,19,23H,4-5,7-8,11,13H2,1-3H3,(H,25,26)/t14-,17-,19-,21+,22-/m1/s1
Inchi Key NRNSOEIINXSQRA-ZKCBBZMJSA-N
3D Structure

 

Calculated Properties
clogP 3.59
TPSA 96.97
HBD 2
HBA 5
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9715 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