General Characteristics
2D structure
NatID 1534
Common Name NatID_1534
Molecular Formula C35H40O12
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 652.252 g/mol
Other names 1620637-89-9

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3C(OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O
Inchi InChI=1S/C35H40O12/c1-19-17-25(39)28(43-21(3)37)34(18-42-20(2)36)30(46-32(41)24-15-11-8-12-16-24)27(45-31(40)23-13-9-7-10-14-23)26-29(44-22(4)38)35(19,34)47-33(26,5)6/h7-16,19,25-30,39H,17-18H2,1-6H3/t19-,25+,26-,27-,28+,29?,30-,34+,35-/m1/s1
Inchi Key VQBBPLDQFLNVOL-UITOCXIQSA-N
3D Structure

 

Calculated Properties
clogP 3.43
TPSA 160.96
HBD 1
HBA 12
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 47
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10214 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