General Characteristics
2D structure
NatID 1539
Common Name NatID_1539
Molecular Formula C34H41NO16
Chemical Class Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
Molecular Weight 719.243 g/mol
Other names 1620766-84-8

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
Inchi InChI=1S/C34H41NO16/c1-15-10-11-21-20(9-8-12-35-21)30(43)46-13-31(6)22-23(40)26(48-18(4)38)33(14-45-16(2)36)28(49-19(5)39)24(47-17(3)37)27(50-29(15)42)32(7,44)34(33,51-31)25(22)41/h8-9,12,15,22,24-28,41,44H,10-11,13-14H2,1-7H3/t15?,22-,24+,25-,26-,27+,28+,31+,32+,33-,34+/m1/s1
Inchi Key UBWYYWMJKGSEOR-GIUDFREZSA-N
3D Structure

 

Calculated Properties
clogP -0.07
TPSA 237.45
HBD 2
HBA 17
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 51
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 17

 

Experiments
EID Source Semisynthetic? Confidence level References
10219 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