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Basic Information
Structure
ID
TCMI00616
Ingredient name
Epigallocatechin
Formula
C15H14O7
PubChem CID
72277
InChIKey
XMOCLSLCDHWDHP-IUODEOHRSA-N
IUPAC name
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Isomeric SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
306.27
Volume
288.04
Density
1.063
nHA
7
nHD
6
nRot
1
nRing
3
MaxRing
10
nHet
7
Eye Irritation
0.91
fChar
0
nRig
17
Flexibility
0.059
Stereo Centers
2
TPSA
130.61
logS
-2.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
306.27
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
7
Yes
Number of Hydrogen Bond Donors (NumHDonors)
6
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.437
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.098
H-HT
0.129
DILI
0.194
AMES
0.52
Rat Oral Acute Toxicity
0.298
FDAMDD
0.376
Skin Sensitization
0.96
Carcinogencity
0.046
Eye Corrosion
0.003
Eye Irritation
0.91
Respiratory Toxicity
0.085
Bioconcentration Factors
0.916
IGC50
4.056
LC50FM
LC50DM
5.145
NR-AR
0.006
NR-AR-LBD
0.089
NR-AhR
0.792
NR-Aromatase
0.359
NR-ER
0.781
NR-ER-LBD
0.596
NR-PPAR-gamma
0.441
SR-ARE
0.14
SR-ATAD5
0.017
SR-HSE
0.829
SR-MMP
0.849
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22583
Substance Abuse, Intravenous
9.8698958260e-03
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