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Basic Information
Basic Information
Structure Compound Image
ID TCMI09133
Ingredient name (2e)-1-[2-Hydroxy-4-Methoxy-5-(3-Methylbut-2-En-1-Yl)phenyl]-3-(4-Hydroxyphenyl)prop-2-En-1-One
Formula C21H22O4
PubChem CID 5321765
InChIKey ZUGCRBMNFSAUOC-YRNVUSSQSA-N
IUPAC name (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES CC(=CCC1=CC(=C(C=C1OC)O)C(=O)C=CC2=CC=C(C=C2)O)C
Isomeric SMILES CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 338.403 Volume 366.092 Density 0.924
nHA 4 nHD 2 nRot 6
nRing 2 MaxRing 6 nHet 4
Eye Irritation 0.943 fChar 0 nRig 15
Flexibility 0.4 Stereo Centers 0 TPSA 66.76
logS -5.0 logP logD 4.0
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) 338.403 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.462
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.157 DILI 0.494
AMES 0.308 Rat Oral Acute Toxicity 0.063 FDAMDD 0.489
Skin Sensitization 0.876 Carcinogencity 0.593 Eye Corrosion 0.005
Eye Irritation 0.943 Respiratory Toxicity 0.434 Bioconcentration Factors 1.894
IGC50 5.268 LC50FM LC50DM 6.501
NR-AR 0.081 NR-AR-LBD 0.844 NR-AhR 0.95
NR-Aromatase 0.855 NR-ER 0.959 NR-ER-LBD 0.953
NR-PPAR-gamma 0.864 SR-ARE 0.96 SR-ATAD5 0.947
SR-HSE 0.915 SR-MMP 0.978
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20019 Rabies (disorder) 1.0107059394e-02
TCMD19645 Protein Deficiency 1.0756124559e-02
TCMD23057 Thrombophilia Due to Activated Protein C Resistance 1.1801240651e-04
TCMD21119 Seckel syndrome 1.3639949666e-04
TCMD13661 Lung Cancer 1.4268860506e-02
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