General Characteristics
2D structure
NatID 1185
Common Name NatID_1185
Molecular Formula C24H30O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 446.194 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@]12[C@@H](C=O)CCC[C@@H]1[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2OC(C)=O
Inchi InChI=1S/C24H30O8/c1-14-9-21(31-16(3)27)24(13-30-15(2)26)18(11-25)5-4-6-20(24)23(14)10-19(32-22(23)28)17-7-8-29-12-17/h7-8,11-12,14,18-21H,4-6,9-10,13H2,1-3H3/t14-,18-,19+,20-,21-,23-,24+/m1/s1
Inchi Key MMMZKEYVTGEQQM-SRDKCBDCSA-N
3D Structure

 

Calculated Properties
clogP 3.39
TPSA 109.11
HBD 0
HBA 8
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9438 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