3-[(3S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

InChIKey	`MNSAQQBARMYNHI-QHYAXDIRSA-N`
Compound Name	3-[(3S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES	`C[C@]12CC[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	8
Pfam Stratification	Cross-Family
Avg pChEMBL	8.15
Source	ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P05023	ATP1A1	Homo sapiens	Human	PF13246 PF00689 PF00690 PF00122	8.2	IC50	ChEMBL
P05026	ATP1B1	Homo sapiens	Human	PF00287	8.2	IC50	ChEMBL
P13637	ATP1A3	Homo sapiens	Human	PF13246 PF00689 PF00690 PF00122	8.2	IC50	ChEMBL
P14415	ATP1B2	Homo sapiens	Human	PF00287	8.2	IC50	ChEMBL
P50993	ATP1A2	Homo sapiens	Human	PF13246 PF00689 PF00690 PF00122	8.2	IC50	ChEMBL
P54709	ATP1B3	Homo sapiens	Human	PF00287	8.2	IC50	ChEMBL
P54710	FXYD2	Homo sapiens	Human	PF02038	8.2	IC50	ChEMBL
Q13733	ATP1A4	Homo sapiens	Human	PF13246 PF00689 PF00690 PF00122	8.2	IC50	ChEMBL