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Basic Information
Basic Information
Structure Compound Image
ID TCMI33866
Ingredient name 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione disodium salt
Formula C21H18Na2O6
PubChem CID 6445487
InChIKey MYIQANSQHADCLI-SAVPNDSOSA-L
IUPAC name disodium;2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)[O-])OC)[O-].[Na+].[Na+]
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)[O-])OC)[O-].[Na+].[Na+]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 412.349 Volume 476.393 Density 0.865
nHA 6 nHD 0 nRot 8
nRing 2 MaxRing 6 nHet 8
Eye Irritation 0.916 fChar 0 nRig 16
Flexibility 0.5 Stereo Centers 0 TPSA 98.72
logS -5.0 logP logD 2.0
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) 412.349 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.25
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.525 H-HT 0.507 DILI 0.817
AMES 0.586 Rat Oral Acute Toxicity 0.041 FDAMDD 0.428
Skin Sensitization 0.954 Carcinogencity 0.877 Eye Corrosion 0.086
Eye Irritation 0.916 Respiratory Toxicity 0.922 Bioconcentration Factors 1.236
IGC50 5.109 LC50FM LC50DM 5.744
NR-AR 0.368 NR-AR-LBD 0.97 NR-AhR 0.753
NR-Aromatase 0.819 NR-ER 0.64 NR-ER-LBD 0.761
NR-PPAR-gamma 0.991 SR-ARE 0.946 SR-ATAD5 0.959
SR-HSE 0.903 SR-MMP 0.616
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02023 Asthma, Aspirin-Induced 1.0001387247e-06
TCMD04919 Chronic ulcerative colitis 1.0032580169e-02
TCMD06857 Diffuse Gastric and Lobular Breast Cancer Syndrome 1.0032580169e-02
TCMD15584 Multiple adenomatous polyps 1.0032580169e-02
TCMD18541 Peroxisomal Disease 1.0032580169e-02
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