General Characteristics
2D structure
NatID 1183
Common Name NatID_1183
Molecular Formula C26H32O10
Chemical Class Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
Molecular Weight 504.200 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]1CC[C@H](OC(C)=O)[C@]21CO1
Inchi InChI=1S/C26H32O10/c1-14-9-22(35-17(4)29)25(12-32-15(2)27)20(5-6-21(34-16(3)28)26(25)13-33-26)24(14)10-19(36-23(24)30)18-7-8-31-11-18/h7-8,11,14,19-22H,5-6,9-10,12-13H2,1-4H3/t14-,19+,20-,21+,22+,24-,25+,26-/m1/s1
Inchi Key RCVVNRBNRKRZGL-IUIARGKJSA-N
3D Structure

 

Calculated Properties
clogP 2.89
TPSA 130.87
HBD 0
HBA 10
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9436 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