General Characteristics
2D structure
NatID 1761
Common Name NatID_1761
Molecular Formula C18H22O11
Chemical Class Organooxygen compounds > Carbohydrates and carbohydrate conjugates
Molecular Weight 414.116 g/mol
Other names 14259-45-1

 

Representations
Smiles CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
Inchi InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
Inchi Key IBIPGYWNOBGEMH-DILZHRMZSA-N
3D Structure

 

Calculated Properties
clogP -2.30
TPSA 161.21
HBD 4
HBA 11
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10486 Heterophyllaea pustulata No Low Núñez Montoya, S. C., Agnese, A. M., & Cabrera, J. L. (2006). Anthraquinone Derivatives from Heterophyllaea pustulata. Journal of Natural Products, 69(5), 801–803. https://doi.org/10.1021/np050181o

 

Bioassay ID NPASS ID Target Activity type Activity