General Characteristics
2D structure
NatID 1528
Common Name NatID_1528
Molecular Formula C30H38O11
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 574.241 g/mol
Other names 1620637-83-3

 

Representations
Smiles CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13C[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)C(C)(C)O3
Inchi InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(38-19(4)33)29(15-36-17(2)31)26(39-20(5)34)24(22-14-30(16,29)41-28(22,6)7)40-27(35)21-11-9-8-10-12-21/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23+,24+,25+,26+,29+,30+/m1/s1
Inchi Key SOZUHCVDTJHZQG-WTDCVXMASA-N
3D Structure

 

Calculated Properties
clogP 3.16
TPSA 140.73
HBD 0
HBA 11
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 41
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10208 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