U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H44O12
Molecular Weight 584.6525
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of OUABAIN

SMILES

[H][C@@]6(O[C@H]1C[C@@H](O)[C@]2(CO)[C@@]3([H])[C@H](O)C[C@]4(C)[C@H](CC[C@]4(O)[C@]3([H])CC[C@]2(O)C1)C5=CC(=O)OC5)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O

InChI

InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H44O12
Molecular Weight 584.6525
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Description

There is no available information about this compound

CNS Activity

Originator

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
41.0 nM [Ki]
15.0 nM [Ki]
63.0 nM [IC50]
37.0 nM [IC50]
50.0 nM [Kd]

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Ouabain
Primary
Ouabain
Primary
Ouabain

PubMed

Sample Use Guides

In Vivo Use Guide
0.004 mg/kg - IV, as Recommended Initial dose 24 mg 24 hourly PO, as Maintenance dose
Route of Administration: Other
In Vitro Use Guide
Ouabain (0.1 uM-1.0 uM) inhibits the Na+ pump and increases stored Ca2+ in cultured rat astrocytes.
Substance Class Chemical
Record UNII
5ACL011P69
Record Status Validated (UNII)
Record Version