General Characteristics
2D structure
NatID 1102
Common Name NatID_1102
Molecular Formula C23H30O5
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 386.209 g/mol
Other names

 

Representations
Smiles COC(=O)C1=CC=C[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1
Inchi InChI=1S/C23H30O5/c1-16-8-12-23(15-28-17(2)24)19(21(25)26-4)6-5-7-20(23)22(16,3)11-9-18-10-13-27-14-18/h5-7,10,13-14,16,20H,8-9,11-12,15H2,1-4H3/t16-,20-,22+,23-/m1/s1
Inchi Key SYVYRCZGWRMKCF-UCMODRJZSA-N
3D Structure

 

Calculated Properties
clogP 4.48
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9260 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

 

Bioassay ID NPASS ID Target Activity type Activity