General Characteristics
2D structure
NatID 1694
Common Name NatID_1694
Molecular Formula C31H48O9
Chemical Class Steroids and steroid derivatives > Hydroxysteroids
Molecular Weight 564.330 g/mol
Other names 866925-36-2

 

Representations
Smiles COC(=O)C[C@H]1OCC2([C@@H](C)O)[C@@H]1[C@]1(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]1[C@H](O)[C@@H]2O
Inchi InChI=1S/C31H48O9/c1-17-8-9-26(3)10-12-28(5)23-21(34)24(35)29(18(2)32)16-40-19(14-20(33)38-6)22(29)27(23,4)11-13-30(28,25(36)39-7)31(26,37)15-17/h8,18-19,21-24,32,34-35,37H,9-16H2,1-7H3/t18-,19-,21+,22+,23+,24+,26-,27+,28-,29?,30+,31+/m1/s1
Inchi Key ROSROLOGQWRCGM-LKBXBXNZSA-N
3D Structure

 

Calculated Properties
clogP 2.52
TPSA 142.75
HBD 4
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 40
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10414 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