General Characteristics
2D structure
NatID 969
Common Name NatID_969
Molecular Formula C40H50O13
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 738.325 g/mol
Other names

 

Representations
Smiles CC/C=C(\OC(C)=O)C1=C(OC(C)=O)C(C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC)cc(OC(C)=O)c(C(=O)CCCCC)c2OC(C)=O)C1=O
Inchi InChI=1S/C40H50O13/c1-12-14-15-17-30(46)34-33(50-24(6)42)21-32(48-11)28(37(34)51-25(7)43)20-29-36(47)35(31(16-13-2)49-23(5)41)39(53-27(9)45)40(10,19-18-22(3)4)38(29)52-26(8)44/h16,18,21H,12-15,17,19-20H2,1-11H3/b31-16-
Inchi Key KLBWAOQVWRPCMP-ACXHZZMFSA-N
3D Structure

 

Calculated Properties
clogP 7.29
TPSA 174.87
HBD 0
HBA 13
Rotatable Bonds 17
Aromatic Rings 1
Heavy Atoms 53
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
9059 Elaphoglossum piloselloides No Very High Socolsky, C., Borkosky, S. A., Asakawa, Y., & Bardón, A. (2009). Molluscicidal Phloroglucinols from the Fern Elaphoglossum piloselloides. Journal of Natural Products, 72(4), 787–790. https://doi.org/10.1021/np800724h

 

Bioassay ID NPASS ID Target Activity type Activity