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Basic Information
Basic Information
Structure Compound Image
ID TCMI11133
Ingredient name 4'-O-methylalpinumisoflavone
Formula C21H18O5
PubChem CID 15596285
InChIKey QJSPPBAASCPSJB-UHFFFAOYSA-N
IUPAC name 5-hydroxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Canonical SMILES CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C
Isomeric SMILES CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 350.37 Volume 357.769 Density 0.979
nHA 5 nHD 1 nRot 2
nRing 4 MaxRing 14 nHet 5
Eye Irritation 0.108 fChar 0 nRig 23
Flexibility 0.087 Stereo Centers 0 TPSA 68.9
logS -3.0 logP logD 3.0
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) 350.37 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.744
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.1 H-HT 0.843 DILI 0.828
AMES 0.083 Rat Oral Acute Toxicity 0.874 FDAMDD 0.556
Skin Sensitization 0.558 Carcinogencity 0.815 Eye Corrosion 0.003
Eye Irritation 0.108 Respiratory Toxicity 0.801 Bioconcentration Factors 1.923
IGC50 4.554 LC50FM LC50DM 6.632
NR-AR 0.017 NR-AR-LBD 0.617 NR-AhR 0.944
NR-Aromatase 0.79 NR-ER 0.85 NR-ER-LBD 0.806
NR-PPAR-gamma 0.98 SR-ARE 0.913 SR-ATAD5 0.832
SR-HSE 0.73 SR-MMP 0.909
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14670 Meningitis, Cryptococcal 1.0006565654e-05
TCMD13223 Leukemia, Promyelocytic, Acute 1.0012998543e-04
TCMD18437 Periodontitis 1.0025218299e-08
TCMD06843 Differentiated Thyroid Gland Carcinoma 1.0042519567e-03
TCMD19060 Polyomavirus Infections 1.0054484867e-04
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