General Characteristics
2D structure
NatID 1553
Common Name NatID_1553
Molecular Formula C32H40O13
Chemical Class Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
Molecular Weight 632.247 g/mol
Other names 60389-91-5

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3C(OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
Inchi InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(41-19(4)35)31(15-39-17(2)33)28(43-21(6)37)25(44-29(38)22-12-10-9-11-13-22)24-27(42-20(5)36)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25-,26+,27?,28-,31+,32-/m1/s1
Inchi Key CQFLWUBGIUDNJS-XDBNXHASSA-N
3D Structure

 

Calculated Properties
clogP 2.71
TPSA 167.03
HBD 0
HBA 13
Rotatable Bonds 8
Aromatic Rings 1
Heavy Atoms 45
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
10234 Monteverdia spinosa No Low Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t

 

Bioassay ID NPASS ID Target Activity type Activity