General Characteristics
2D structure
NatID 247
Common Name Diterpene BF-11A
Molecular Formula C22H28O5
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 372.194 g/mol
Other names Diterpene BF-11A

 

Representations
Smiles CC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1C=CC=C2C(=O)O
Inchi InChI=1S/C22H28O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1
Inchi Key BUIGVZOGLRDZCC-SPPOGVHBSA-N
3D Structure

 

Calculated Properties
clogP 4.39
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
9135 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 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 Juan Hikawczuk, V. E., Rossomando, P. C., Giordano, O. S., & Saad, J. R. (2002). neo-Clerodane diterpenoids from Baccharis flabellata. Phytochemistry, 61(4), 389–394. https://doi.org/10.1016/s0031-9422(02)00241-8

 

Bioassay ID NPASS ID Target Activity type Activity