General Characteristics
2D structure
NatID 1530
Common Name NatID_1530
Molecular Formula C40H42O11
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 698.273 g/mol
Other names 1620637-85-5

 

Representations
Smiles CC(=O)OC1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
Inchi InChI=1S/C40H42O11/c1-23-22-29(48-35(43)26-16-10-7-11-17-26)32(46-24(2)41)39(6)34(50-37(45)28-20-14-9-15-21-28)31(49-36(44)27-18-12-8-13-19-27)30-33(47-25(3)42)40(23,39)51-38(30,4)5/h7-21,23,29-34H,22H2,1-6H3/t23-,29+,30-,31-,32+,33?,34-,39+,40-/m1/s1
Inchi Key GTAKOARTDKNEPL-OIVOLRPSSA-N
3D Structure

 

Calculated Properties
clogP 5.75
TPSA 140.73
HBD 0
HBA 11
Rotatable Bonds 8
Aromatic Rings 3
Heavy Atoms 51
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10210 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