General Characteristics
2D structure
NatID 1531
Common Name NatID_1531
Molecular Formula C30H38O11
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 574.241 g/mol
Other names 1620637-86-6

 

Representations
Smiles CC(=O)OC1[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13OC2(C)C
Inchi InChI=1S/C30H38O11/c1-15-14-21(36-16(2)31)24(40-27(35)20-12-10-9-11-13-20)29(8)26(39-19(5)34)23(37-17(3)32)22-25(38-18(4)33)30(15,29)41-28(22,6)7/h9-13,15,21-26H,14H2,1-8H3/t15-,21+,22-,23-,24+,25?,26-,29+,30-/m1/s1
Inchi Key WXQNUHPUEHYUDH-OQEDADPDSA-N
3D Structure

 

Calculated Properties
clogP 3.16
TPSA 140.73
HBD 0
HBA 11
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 41
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10211 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