General Characteristics
2D structure
NatID 1532
Common Name NatID_1532
Molecular Formula C28H36O10
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 532.231 g/mol
Other names 1620637-87-7

 

Representations
Smiles CC(=O)OC1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O
Inchi InChI=1S/C28H36O10/c1-14-13-19(32)22(35-16(3)30)27(7)24(37-25(33)18-11-9-8-10-12-18)21(34-15(2)29)20-23(36-17(4)31)28(14,27)38-26(20,5)6/h8-12,14,19-24,32H,13H2,1-7H3/t14-,19+,20-,21?,22+,23-,24-,27+,28-/m1/s1
Inchi Key JLRAIXDWEVCLHD-WNMMWMQWSA-N
3D Structure

 

Calculated Properties
clogP 2.59
TPSA 134.66
HBD 1
HBA 10
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 38
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10212 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