General Characteristics
2D structure
NatID 1529
Common Name NatID_1529
Molecular Formula C33H44O11
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 616.288 g/mol
Other names 1620637-84-4

 

Representations
Smiles CC(=O)OC1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)C[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O
Inchi InChI=1S/C33H44O11/c1-17(2)15-24(37)42-29-26(40-20(5)35)25-28(41-21(6)36)33(44-31(25,7)8)18(3)16-23(39-19(4)34)27(32(29,33)9)43-30(38)22-13-11-10-12-14-22/h10-14,17-18,23,25-29H,15-16H2,1-9H3/t18-,23+,25-,26?,27+,28-,29-,32+,33-/m1/s1
Inchi Key UTZPFSUWNUOIJD-KASPLTGESA-N
3D Structure

 

Calculated Properties
clogP 4.19
TPSA 140.73
HBD 0
HBA 11
Rotatable Bonds 8
Aromatic Rings 1
Heavy Atoms 44
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10209 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