General Characteristics
2D structure
NatID 1181
Common Name NatID_1181
Molecular Formula C26H36O8
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 476.241 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)c3ccoc3)[C@H]1CCC[C@]21CO1
Inchi InChI=1S/C26H36O8/c1-16-11-23(34-19(4)29)26(15-31-17(2)27)22(7-6-9-25(26)14-32-25)24(16,5)12-21(33-18(3)28)20-8-10-30-13-20/h8,10,13,16,21-23H,6-7,9,11-12,14-15H2,1-5H3/t16-,21+,22-,23+,24+,25+,26+/m1/s1
Inchi Key JVBODUSYGBBWQS-CRKMLOTMSA-N
3D Structure

 

Calculated Properties
clogP 4.37
TPSA 104.57
HBD 0
HBA 8
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9434 Baccharis spicata No Very High Gallardo, O. V., Tonn, C. E., Nieto, M., Morales, G. B., & Giordano, O. S. (1996). BioactiveNeo-Clerodane Diterpenoids TowardTenebrio MolitorLarvae fromTeucrium nudicauleH. andBaccharis spicata(Lam.) Beill. Natural Product Letters, 8(3), 189–197. https://doi.org/10.1080/10575639608044893

 

Bioassay ID NPASS ID Target Activity type Activity