General Characteristics
2D structure
NatID 1535
Common Name NatID_1535
Molecular Formula C30H38O12
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 590.236 g/mol
Other names 1620637-90-2

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O
Inchi InChI=1S/C30H38O12/c1-15-13-21(35)24(39-18(4)33)29(14-37-16(2)31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)32)22-25(40-19(5)34)30(15,29)42-28(22,6)7/h8-12,15,21-26,35H,13-14H2,1-7H3/t15-,21+,22-,23?,24+,25-,26-,29+,30-/m1/s1
Inchi Key HORYEUNICMJGFT-JOEZXBQHSA-N
3D Structure

 

Calculated Properties
clogP 2.13
TPSA 160.96
HBD 1
HBA 12
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 42
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10215 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