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Basic Information
Basic Information
Structure Compound Image
ID TCMI00560
Ingredient name (-)-Catechin gallate
Formula C22H18O10
PubChem CID 6419835
InChIKey LSHVYAFMTMFKBA-TZIWHRDSSA-N,LSHVYAFMTMFKBA-CTNGQTDRSA-N
IUPAC name [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Isomeric SMILES C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 442.09 Volume 416.38 Density 1.062
nHA 10 nHD 7 nRot 4
nRing 4 MaxRing 10 nHet 10
Eye Irritation 0.938 fChar 0 nRig 24
Flexibility 0.167 Stereo Centers 2 TPSA 177.14
logS -4.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 442.09 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.235
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.089 H-HT 0.301 DILI 0.944
AMES 0.361 Rat Oral Acute Toxicity 0.084 FDAMDD 0.068
Skin Sensitization 0.964 Carcinogencity 0.062 Eye Corrosion 0.003
Eye Irritation 0.938 Respiratory Toxicity 0.024 Bioconcentration Factors 0.951
IGC50 4.438 LC50FM LC50DM 5.665
NR-AR 0.008 NR-AR-LBD 0.138 NR-AhR 0.775
NR-Aromatase 0.664 NR-ER 0.945 NR-ER-LBD 0.985
NR-PPAR-gamma 0.659 SR-ARE 0.266 SR-ATAD5 0.019
SR-HSE 0.844 SR-MMP 0.941
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10334 Hepatolenticular Degeneration 1.3775994374e-02
TCMD14679 Meningitis, Pneumococcal 1.3993496065e-02
TCMD06867 Diffuse Large B-Cell Lymphoma 1.4460921896e-02
TCMD10304 Hepatitis C, Chronic 1.4851190351e-02
TCMD07718 Eosinophilic pustular folliculitis 1.6079994049e-05
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