General Characteristics
2D structure
NatID 1180
Common Name NatID_1180
Molecular Formula C24H30O8
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 446.194 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1
Inchi InChI=1S/C24H30O8/c1-14-9-20(31-16(3)26)24(13-29-15(2)25)19(5-4-7-22(24)12-30-22)23(14)10-18(32-21(23)27)17-6-8-28-11-17/h6,8,11,14,18-20H,4-5,7,9-10,12-13H2,1-3H3/t14-,18+,19-,20+,22+,23-,24+/m1/s1
Inchi Key AFRNHJDBERWLNW-KOXRQUKKSA-N
3D Structure

 

Calculated Properties
clogP 3.34
TPSA 104.57
HBD 0
HBA 8
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9433 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