General Characteristics
2D structure
NatID 1697
Common Name NatID_1697
Molecular Formula C36H50O11
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 658.335 g/mol
Other names 866925-41-9

 

Representations
Smiles COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OCC4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O
Inchi InChI=1S/C36H50O11/c1-20-12-13-31(6)14-16-33(8)28-27(46-23(4)38)29(47-24(5)39)34(21(2)45-22(3)37)19-44-26(40)11-10-25(34)32(28,7)15-17-35(33,30(41)43-9)36(31,42)18-20/h10-12,21,25,27-29,42H,13-19H2,1-9H3/t21-,25+,27+,28+,29+,31-,32+,33-,34?,35+,36+/m1/s1
Inchi Key ZBTLRWJFYVZPKX-RUAVNQIRSA-N
3D Structure

 

Calculated Properties
clogP 4.38
TPSA 151.73
HBD 1
HBA 11
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 47
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10417 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