General Characteristics
2D structure
NatID 1695
Common Name NatID_1695
Molecular Formula C32H48O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 576.330 g/mol
Other names 866925-39-5

 

Representations
Smiles COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4CCC(=O)OCC4([C@@H](C)O)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O
Inchi InChI=1S/C32H48O9/c1-18-10-11-27(4)12-14-29(6)24-23(36)25(41-20(3)34)30(19(2)33)17-40-22(35)9-8-21(30)28(24,5)13-15-31(29,26(37)39-7)32(27,38)16-18/h10,19,21,23-25,33,36,38H,8-9,11-17H2,1-7H3/t19-,21+,23+,24+,25+,27-,28+,29-,30?,31+,32+/m1/s1
Inchi Key ZERQUNQBTHVAEA-RVMDMAERSA-N
3D Structure

 

Calculated Properties
clogP 3.47
TPSA 139.59
HBD 3
HBA 9
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10415 Galphimia glauca No Low Herrera-Ruiz, M., González-Cortazar, M., Jiménez-Ferrer, E., Zamilpa, A., Álvarez, L., Ramírez, G., & Tortoriello, J. (2006). Anxiolytic Effect of Natural Galphimines from Galphimia glauca and their Chemical Derivatives. Journal of Natural Products, 69(1), 59–61. https://doi.org/10.1021/np050305x

 

Bioassay ID NPASS ID Target Activity type Activity