Compound Detail

CHEMBL1889436

OUABAIN OCTAHYDRATE

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C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.O.O.O.O.O.O.O.O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1889436
Name	OUABAIN OCTAHYDRATE
Phase	Preclinical
Structure Type	MOL
InChI Key	TYBARJRCFHUHSN-DMJRSANLSA-N
Therapeutic	✓ Yes
Parent Compound	CHEMBL222863
Active Moiety	CHEMBL222863

Known Names

Acocantherin octahydrate G-strophanthin NSC-757425 Ouabain anhydrous Ouabain octahydrate Ouabaine arnaud Purostrophan Strodival Strophoperm

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

584.7

MW (Da)

-1.51

ALogP

HBA

HBD

206.6

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Extended Properties

Molecular Formula	C29H60O20
MW	728.78
Aromatic Rings	0
Heavy Atoms	41
NP-Likeness	3.21

Indications

Cardiovascular Diseases

ATC Classification

C01AC01

g-strophanthin

Level 1: CARDIOVASCULAR SYSTEM

Level 2: CARDIAC THERAPY

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1101/2020.03.20.999730	SARS-CoV-2	1
-	10.1101/2020.03.20.999730	Vero	1
-	10.1101/2020.03.20.999730	ADMET	1

Data from ChEMBL 36 via Core Engine