General Characteristics
2D structure
NatID 1023
Common Name NatID_1023
Molecular Formula C21H28O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 344.199 g/mol
Other names

 

Representations
Smiles COC(=O)C1=C[C@H]2C[C@H]3[C@]1(CC[C@@H](C)[C@]3(C)CCc1ccoc1)CO2
Inchi InChI=1S/C21H28O4/c1-14-4-8-21-13-25-16(10-17(21)19(22)23-3)11-18(21)20(14,2)7-5-15-6-9-24-12-15/h6,9-10,12,14,16,18H,4-5,7-8,11,13H2,1-3H3/t14-,16+,18-,20+,21-/m1/s1
Inchi Key YGUFDNBHUGMQGQ-AGNNOJMTSA-N
3D Structure

 

Calculated Properties
clogP 4.15
TPSA 48.67
HBD 0
HBA 4
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9137 Baccharis flabellata No Very High 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