General Characteristics
2D structure
NatID 1533
Common Name NatID_1533
Molecular Formula C33H44O12
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 632.283 g/mol
Other names 1620637-88-8

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)CC(C)C)[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/C33H44O12/c1-17(2)14-24(38)43-26-25-28(42-21(6)36)33(45-31(25,7)8)18(3)15-23(37)27(41-20(5)35)32(33,16-40-19(4)34)29(26)44-30(39)22-12-10-9-11-13-22/h9-13,17-18,23,25-29,37H,14-16H2,1-8H3/t18-,23+,25-,26-,27+,28?,29-,32+,33-/m1/s1
Inchi Key SFSSXBKRDFBELQ-FKBYVZGBSA-N
3D Structure

 

Calculated Properties
clogP 3.16
TPSA 160.96
HBD 1
HBA 12
Rotatable Bonds 9
Aromatic Rings 1
Heavy Atoms 45
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10213 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