OUABAIN

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Synonyms
Status
Molecule Category Mixture
UNII 5ACL011P69
EPA CompTox DTXSID0043765

Structure

InChI Key LPMXVESGRSUGHW-HBYQJFLCSA-N
Smiles 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
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44O12
Molecular Weight 584.66
AlogP -1.51
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 206.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1.8-170 - - -3.72-5.11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -24.1-108.07
Transporter Primary active transporter P-type ATPase Sodium potassium ATPase
- 1.8-170 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 200-500 - - -
Cavia porcellus
- 500 - - -
Cricetulus griseus
- - - - 98.13-108.07
Electrophorus electricus
- - - -
Equus caballus
- - - - 5.11
Homo sapiens
- 6-403 - - -24.1-50.5
Rattus norvegicus
- 1.8-500 - - -
Sus scrofa
- 600 - - 100

Cross References

Resources Reference
ChEBI 472805
ChEMBL CHEMBL222863
DrugBank DB01092
DrugCentral 2004
FDA SRS 5ACL011P69
Human Metabolome Database HMDB0015224
Guide to Pharmacology 4826
KEGG C01443
PDB OBN
PharmGKB PA163522138
PubChem 439501
SureChEMBL SCHEMBL15433
ZINC ZINC000008143614
ChEMBL CHEMBL1889436
FDA SRS 1K0J875G48
PubChem 439501
SureChEMBL SCHEMBL413472
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