General Characteristics
2D structure
NatID 1101
Common Name NatID_1101
Molecular Formula C20H26O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 330.183 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@@]2(CO)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h3-5,8,11-12,14,17,21H,6-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
Inchi Key XLOARMGSPCGDKT-SIKIZQCASA-N
3D Structure

 

Calculated Properties
clogP 3.82
TPSA 70.67
HBD 2
HBA 3
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9259 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