Details of the Drug

General Information of Drug (ID: DMN0EMP)

Drug Name
EPICATECHIN
Synonyms
(-)-Epicatechin; Epicatechin; 490-46-0; L-Epicatechin; (-)-Epicatechol; l-Acacatechin; (2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol; Epicatechol; l-Epicatechol; (-)epicatechin; (2R,3R)-(-)-Epicatechin; UNII-34PHS7TU43; epi-Catechin; epi-Catechol; CCRIS 7097; EINECS 207-710-1; NSC 81161; Epicatechol, (-)-; CHEBI:90; 34PHS7TU43; PFTAWBLQPZVEMU-UKRRQHHQSA-N; (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol; (-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol; AK105372; C15H14O6
Indication
Disease Entry ICD 11 Status REF
Duchenne dystrophy 8C70 Phase 1/2 [1]
Friedreich's ataxia 8A03.10 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.27
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H14O6
IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Canonical SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
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
InChIKey
PFTAWBLQPZVEMU-UKRRQHHQSA-N
Cross-matching ID
PubChem CID
72276
ChEBI ID
CHEMBL583912
CAS Number
17334-50-8
UNII
34PHS7TU43
DrugBank ID
DB12039
TTD ID
D05TPI
VARIDT ID
DR01463
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mitochondrial protein unspecific (MP) TTSJH2W NOUNIPROTAC Modulator [1]
Oxidoreductase unspecific (OR) TTPZ7AG NOUNIPROTAC Modulator [1]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Duchenne dystrophy
ICD Disease Classification 8C70
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Multidrug resistance-associated protein 2 (ABCC2) DTP MRP2 7.16E-01 -1.28E-02 -6.06E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Mechanism-based inactivation of COX-1 by red wine m-hydroquinones: a structure-activity relationship study. J Nat Prod. 2004 Nov;67(11):1777-82.
3 Transport and metabolism of the tea flavonoid (-)-epicatechin by the human intestinal cell line Caco-2. Pharm Res. 2001 Oct;18(10):1420-5.