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Basic Information
Basic Information
Structure Compound Image
ID TCMI03898
Ingredient name 1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
Formula C21H22O5
PubChem CID 46881044
InChIKey QWMYYGNLMQEGNV-GGWOSOGESA-N
IUPAC name (4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
Canonical SMILES COC1=C(C=CC(=C1)CCC(=O)C=CC=CC2=CC(=C(C=C2)O)OC)O
Isomeric SMILES COC1=C(C=CC(=C1)CCC(=O)/C=C/C=C/C2=CC(=C(C=C2)O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 354.4 Volume 374.882 Density 0.945
nHA 5 nHD 2 nRot 8
nRing 2 MaxRing 6 nHet 5
Eye Irritation 0.95 fChar 0 nRig 15
Flexibility 0.533 Stereo Centers 0 TPSA 75.99
logS -4.0 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) 354.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.556
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.316 H-HT 0.074 DILI 0.389
AMES 0.192 Rat Oral Acute Toxicity 0.05 FDAMDD 0.454
Skin Sensitization 0.935 Carcinogencity 0.762 Eye Corrosion 0.014
Eye Irritation 0.95 Respiratory Toxicity 0.569 Bioconcentration Factors 1.679
IGC50 4.978 LC50FM LC50DM 5.896
NR-AR 0.466 NR-AR-LBD 0.159 NR-AhR 0.839
NR-Aromatase 0.693 NR-ER 0.906 NR-ER-LBD 0.678
NR-PPAR-gamma 0.835 SR-ARE 0.897 SR-ATAD5 0.918
SR-HSE 0.224 SR-MMP 0.704
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12301 Intracranial Arteriosclerosis 1.0752997103e-02
TCMD16463 NEURODEGENERATION WITH BRAIN IRON ACCUMULATION 5 1.8118008643e-05
TCMD06341 Degenerative brain disorder 3.1368254953e-03
TCMD00558 Acute Promyelocytic Leukemia 5.7225474291e-03
TCMD16454 Neurodegeneration with Brain Iron Accumulation 6.0227115790e-08
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