(-)-EPICATECHIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 34PHS7TU43

Structure
InChI Key PFTAWBLQPZVEMU-UKRRQHHQSA-N
Smile Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O6
Molecular Weight 290.27
AlogP 1.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1376 - 200 0.47
Enzyme Oxidoreductase
2 2000-12200 25900 - 41
Enzyme Phosphatase
51300 1360 - - 78.28-170.62
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 4500 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 150000 5190000 - -
Enzyme Transferase
- - - - 8.66-83.11
Enzyme
2 2000-12200 25900 200 78.28-170.62
Membrane receptor
- 5300 - - -
Other nuclear protein
- 1450 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 77.92
Unclassified protein
- 800-29900 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Muscular Dystrophy, Duchenne 2 D020388 ClinicalTrials
Hypertension, Pulmonary 1 D006976 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 90
ChEMBL CHEMBL583912
DrugBank DB12039
EPA CompTox DTXSID4045133
FDA SRS 34PHS7TU43
Human Metabolome Database HMDB01871
KEGG C09727
PDB 28E
PubChem 72276
SureChEMBL SCHEMBL19412
ZINC ZINC000000119988
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