General Characteristics
2D structure
NatID 1696
Common Name NatID_1696
Molecular Formula C31H50O9
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 566.345 g/mol
Other names 866925-40-8

 

Representations
Smiles COC(=O)CC[C@H]1[C@]2(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]2[C@H](O)[C@H](O)[C@]1(CO)[C@@H](C)O
Inchi InChI=1S/C31H50O9/c1-18-10-11-26(3)12-14-28(5)23-22(35)24(36)29(17-32,19(2)33)20(8-9-21(34)39-6)27(23,4)13-15-30(28,25(37)40-7)31(26,38)16-18/h10,19-20,22-24,32-33,35-36,38H,8-9,11-17H2,1-7H3/t19-,20+,22+,23+,24+,26-,27+,28-,29-,30+,31+/m1/s1
Inchi Key RBKYLTMXHKKOOD-ISGLCVLNSA-N
3D Structure

 

Calculated Properties
clogP 2.50
TPSA 153.75
HBD 5
HBA 9
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 40
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10416 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