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Basic Information
Basic Information
Structure Compound Image
ID TCMI14550
Ingredient name galloyl(-3)[galloyl(-6)]a-All
Formula C20H20O14
PubChem CID 6398541
InChIKey LRSHPKZSGRNHIX-ZHYXJZIWSA-N
IUPAC name [(2R,3R,4R,5R,6S)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Canonical SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O
Isomeric SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 484.4 Volume 430.778 Density 1.124
nHA 14 nHD 9 nRot 7
nRing 3 MaxRing 6 nHet 14
Eye Irritation 0.835 fChar 0 nRig 20
Flexibility 0.35 Stereo Centers 5 TPSA 243.9
logS -2.0 logP logD 0.0
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) 484.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.178
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.156 H-HT 0.085 DILI 0.953
AMES 0.275 Rat Oral Acute Toxicity 0.002 FDAMDD 0.004
Skin Sensitization 0.954 Carcinogencity 0.021 Eye Corrosion 0.003
Eye Irritation 0.835 Respiratory Toxicity 0.014 Bioconcentration Factors 0.701
IGC50 3.775 LC50FM LC50DM 5.721
NR-AR 0.01 NR-AR-LBD 0.105 NR-AhR 0.372
NR-Aromatase 0.609 NR-ER 0.345 NR-ER-LBD 0.553
NR-PPAR-gamma 0.129 SR-ARE 0.024 SR-ATAD5 0.045
SR-HSE 0.83 SR-MMP 0.804
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15084 Mild cognitive disorder 1.0063209864e-03
TCMD07227 Dyskinetic syndrome 1.0090309315e-02
TCMD04534 Cholestasis of pregnancy 1.0176525727e-03
TCMD19194 Post-Traumatic Stress Disorder 1.0343814623e-03
TCMD00897 Adult Myelodysplastic Syndrome 1.0982328583e-02
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