Epicatechin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Epicatechin
Accession Number
DB12039
Type
Small Molecule
Groups
Investigational
Description

Epicatechin has been used in trials studying the treatment of Pre-diabetes.

Structure
Thumb
Synonyms
Not Available
External IDs
NSC-81161
Categories
UNII
34PHS7TU43
CAS number
490-46-0
Weight
Average: 290.2681
Monoisotopic: 290.07903818
Chemical Formula
C15H14O6
InChI Key
PFTAWBLQPZVEMU-UKRRQHHQSA-N
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
IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001871
KEGG Compound
C09727
PubChem Compound
72276
PubChem Substance
347828350
ChemSpider
65230
BindingDB
23417
ChEBI
90
ChEMBL
CHEMBL583912
HET
28E
Wikipedia
Catechin
PDB Entries
4ma6 / 6awt / 6awv / 6ax0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentPre-Diabetic2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.645 mg/mLALOGPS
logP1.02ALOGPS
logP1.8ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74 m3·mol-1ChemAxon
Polarizability28.13 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-014i-0649000000-e7a2620a4d8b1c243de3
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0649000000-e7a2620a4d8b1c243de3
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0749000000-89375330724a4ecb82cf
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-000f-1690000000-16c536adc2a6e03c5b4f
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-000i-1910000000-92d64d3194a12735e531
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-014i-5900000000-1ec541b64eecd72f3551
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V, PositiveLC-MS/MSsplash10-0006-0090000000-53e575c7acf970449e84
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0079-0900000000-1c23cf9e8aa258a986ad
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-052r-1970000000-02212cd1c44e06d5add3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-000i-0090000000-faedef1b08ce5b70459b
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-000j-0290000000-5e7b957db3c3dc34b50c
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0kmi-0940000000-51dd99146ee26f2064bb
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00di-0900000000-c3c02f5612ce1d1b7b29
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-05fr-0900000000-7f8fdb63e0a9a76b4b46
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-052r-1970000000-350bbe8a759464adf81d
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0002-0190000000-43ed5f6a4e2be5d11a9e
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0002-0190000000-299994332124f013dea0
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-001i-0940000000-465f24066c0edb9e2302
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-000i-0390000000-6a78ab98318d4492e42a
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-000i-0190000000-cf0b2b37c5a5b8327892
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-000i-0090110000-ea6512b063dc6cd79592
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-000i-0090100000-fb27a649e24057fc45b6
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0002-0190000000-3713c0d7a940e1e5ec65
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-001i-0910000000-1c54c81029f95ac385c6
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-001i-0900000000-6bb319a7d3693085b1c8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-0590000000-f325a1f04a1af6976f1d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0910000000-68e5c6fe35a743048fd9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0079-0900000000-2a35aed89edc2a567c7e
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0079-0900000000-7f8bc4685fcd36a261f9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00dr-0900000000-e857cb0f972f6ed615a8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000f-0960000000-fe2512960f2252fc1750
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0079-0900000000-e919c87b2826d70f24b0
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00dr-0900000000-8e04eb5b34378b7cb3b0
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-3900000000-2260fbbede6201a20fd2
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000l-0950000000-2f53f8d4942f8756529f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0910000000-f4f5b80f5b0732e8faf4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0900000000-eeb1eab35fa4cdf4deb3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-022i-0950000000-9f3c6eb1a8ed8db013e0
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-022i-0950000000-0c682d9b26405d9ac734
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03l9-0980000000-ec060ddcb7ff34ba4a55
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-022i-0940000000-d53939d1770d5d3d0eda
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0079-0900000000-1c23cf9e8aa258a986ad
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00dr-0920000000-8e130fb59a549b99c028
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00dr-0920000000-b9cd0aa8ad7cc45e78d2
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0090000000-6fb9faca34360169878c
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0090000000-020713b70d482993e0f3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00dr-0900000000-80aad89baad4ad621559
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00dr-0900000000-9cdb9f88425358961137
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-1932222111-e606beb0f0d517b15f31
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0079-0910000000-9d9560af1c29a9112070
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Flavonoids
Sub Class
Flavans
Direct Parent
Catechins
Alternative Parents
7-hydroxyflavonoids / 5-hydroxyflavonoids / 4'-hydroxyflavonoids / 3-hydroxyflavonoids / 3'-hydroxyflavonoids / 1-benzopyrans / Catechols / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids
show 5 more
Substituents
Catechin / 3'-hydroxyflavonoid / 3-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Hydroxyflavonoid / Chromane / Benzopyran / 1-benzopyran
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
polyphenol, catechin (CHEBI:90) / Flavans, Flavanols and Leucoanthocyanidins, Flavan 3-ols, Condensed tannins (Proanthocyanidins) (C09727) / Flavans, Flavanols and Leucoanthocyanidins (LMPK12020003)

Drug created on October 20, 2016 15:14 / Updated on June 04, 2019 07:30