DIGITONIN


SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)C(O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C
InChIKey UVYVLBIGDKGWPX-YCCXZQINSA-N

Chemical properties

Hydrogen bond acceptors 29
Hydrogen bond donors 17
Rotatable bonds 14
Molecular weight (Da) 1228.6

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC5 MC5R Human Melanocortin A pKi 5.44 5.44 5.44 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC5 MC5R Human Melanocortin A pIC50 5.41 5.41 5.41 ChEMBL