General Characteristics
2D structure
NatID 1350
Common Name NatID_1350
Molecular Formula C21H28O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 344.199 g/mol
Other names

 

Representations
Smiles COC(=O)C1=CC=C[C@H]2[C@@]1(CO)CC[C@@H](C)[C@]2(C)CCc1ccoc1
Inchi InChI=1S/C21H28O4/c1-15-7-11-21(14-22)17(19(23)24-3)5-4-6-18(21)20(15,2)10-8-16-9-12-25-13-16/h4-6,9,12-13,15,18,22H,7-8,10-11,14H2,1-3H3/t15-,18-,20+,21-/m1/s1
Inchi Key PJHGAHSSRFVDMB-DPDLHNOKSA-N
3D Structure

 

Calculated Properties
clogP 3.91
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9717 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