General Characteristics
2D structure
NatID 1347
Common Name NatID_1347
Molecular Formula C25H32O7
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 444.215 g/mol
Other names

 

Representations
Smiles CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c1C
Inchi InChI=1S/C25H32O7/c1-7-13(5)20(26)19-23(29)15(10-9-12(3)4)22(28)16(24(19)30)11-17-21(27)14(6)18(8-2)32-25(17)31/h9,13,27-30H,7-8,10-11H2,1-6H3/t13-/m0/s1
Inchi Key DLHQNTDXVXYMRV-ZDUSSCGKSA-N
3D Structure

 

Calculated Properties
clogP 4.66
TPSA 128.20
HBD 4
HBA 7
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 32
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9706 Achyrocline satureioides No Very High Joray, M., del Rollán, M., Ruiz, G., Palacios, S., & Carpinella, M. (2010). Antibacterial Activity of Extracts from Plants of Central Argentina—Isolation of an Active Principle fromAchyrocline satureioides. Planta Medica, 77(01), 95–100. https://doi.org/10.1055/s-0030-1250133

 

Bioassay ID NPASS ID Target Activity type Activity