General Characteristics
2D structure
NatID 1526
Common Name NatID_1526
Molecular Formula C33H38O10
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 594.246 g/mol
Other names 132536-84-6

 

Representations
Smiles CC(=O)OC1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C
Inchi InChI=1S/C33H38O10/c1-18-17-23(36)26(39-19(2)34)32(6)28(42-30(38)22-15-11-8-12-16-22)25(41-29(37)21-13-9-7-10-14-21)24-27(40-20(3)35)33(18,32)43-31(24,4)5/h7-16,18,23-28,36H,17H2,1-6H3/t18-,23+,24-,25-,26+,27?,28-,32+,33-/m1/s1
Inchi Key ZECDOAHIXHWMRB-LESPWGKQSA-N
3D Structure

 

Calculated Properties
clogP 3.89
TPSA 134.66
HBD 1
HBA 10
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 43
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10206 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