(-)-EPICATECHIN

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Synonyms
Status
Keyword(s): Investigational; Agrochemical; Bioactive chemicals
Molecule Category Free-form
UNII 34PHS7TU43
EPA CompTox DTXSID4045133

Structure

InChI Key PFTAWBLQPZVEMU-UKRRQHHQSA-N
Smiles 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
- - - - -4.81-10.3
Enzyme Oxidoreductase
- - - - 41
Enzyme Phosphatase
- - - - 78.28-170.62
Enzyme Transferase
- - - - 10.2
Enzyme
2 - - 200 78.28-170.62
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 77.92-80.37
Unclassified protein
- 800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
2 - - - -
Brugia malayi
- - - - 34.8-50
Chlamydia pneumoniae
- - - - 41.7
Cricetulus griseus
- - - - 77.92-80.37
Electrophorus electricus
- - - -
Equus caballus
- - - - 0.47
Homo sapiens
- 800 - - 10.2-10.3
Leishmania amazonensis
- - - 200 -
Mus musculus
- - - - 38-170.62
Rattus norvegicus
- - - - 41-61.88

Related Entries

Cross References

Resources Reference
CAS NUMBER 490-46-0
ChEBI 90
ChEMBL CHEMBL583912
DrugBank DB12039
FDA SRS 34PHS7TU43
Human Metabolome Database HMDB0001871
KEGG C09727
PDB 28E
SureChEMBL SCHEMBL19412
ZINC ZINC000000119988
CONTENTS