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Basic Information
Basic Information
Structure Compound Image
ID TCMI24436
Ingredient name Glicophenone
Formula C20H22O6
PubChem CID 10021298
InChIKey JYRFVDHHGPHQBG-UHFFFAOYSA-N
IUPAC name 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)ethanone
Canonical SMILES CC(=CCC1=C(C(=C(C=C1O)O)CC(=O)C2=C(C=C(C=C2)O)O)OC)C
Isomeric SMILES CC(=CCC1=C(C(=C(C=C1O)O)CC(=O)C2=C(C=C(C=C2)O)O)OC)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 358.39 Volume 369.013 Density 0.971
nHA 6 nHD 4 nRot 6
nRing 2 MaxRing 6 nHet 6
Eye Irritation 0.879 fChar 0 nRig 14
Flexibility 0.429 Stereo Centers 0 TPSA 107.22
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) 358.39 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.465
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.033 H-HT 0.227 DILI 0.818
AMES 0.298 Rat Oral Acute Toxicity 0.46 FDAMDD 0.129
Skin Sensitization 0.926 Carcinogencity 0.061 Eye Corrosion 0.003
Eye Irritation 0.879 Respiratory Toxicity 0.165 Bioconcentration Factors 1.113
IGC50 4.837 LC50FM LC50DM 6.047
NR-AR 0.009 NR-AR-LBD 0.054 NR-AhR 0.89
NR-Aromatase 0.371 NR-ER 0.953 NR-ER-LBD 0.955
NR-PPAR-gamma 0.875 SR-ARE 0.865 SR-ATAD5 0.294
SR-HSE 0.869 SR-MMP 0.967
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00235 Acquired Immunodeficiency Syndrome 1.0010022611e-10
TCMD01735 Anxiety and fear 1.0014128437e-07
TCMD16771 Neutrophilia (disorder) 1.0020272027e-06
TCMD18662 Pheochromocytoma 1.0025262394e-04
TCMD11147 Hypertrophic Cardiomyopathy 1.0029680298e-02
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