General Characteristics
2D structure
NatID 1693
Common Name NatID_1693
Molecular Formula C30H44O8
Chemical Class Steroids and steroid derivatives > Hydroxysteroids
Molecular Weight 532.304 g/mol
Other names 691407-17-7

 

Representations
Smiles COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O
Inchi InChI=1S/C30H44O8/c1-17-9-10-25(3)11-13-27(5)22-21(33)23(34)28(18(2)31)16-38-20(32)8-7-19(28)26(22,4)12-14-29(27,24(35)37-6)30(25,36)15-17/h7-9,18-19,21-23,31,33-34,36H,10-16H2,1-6H3/t18-,19+,21+,22+,23+,25-,26+,27-,28-,29+,30+/m1/s1
Inchi Key HRMXSRHLUOTLBH-PJFLNFRUSA-N
3D Structure

 

Calculated Properties
clogP 2.67
TPSA 133.52
HBD 4
HBA 8
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10413 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