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Basic Information
Basic Information
Structure Compound Image
ID TCMI01201
Ingredient name 2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol
Formula C25H24O6
PubChem CID 162877619
InChIKey XKQDVEXEOLLCBI-UHFFFAOYSA-N
IUPAC name 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol
Canonical SMILES COC1=C(C=CC(=C1)C2C(C3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CO)O
Isomeric SMILES COC1=C(C=CC(=C1)C2C(C3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 420.461 Volume 427.187 Density 0.984
nHA 6 nHD 3 nRot 4
nRing 5 MaxRing 17 nHet 6
Eye Irritation 0.048 fChar 0 nRig 26
Flexibility 0.154 Stereo Centers 2 TPSA 88.38
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) 420.461 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.589
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.125 H-HT 0.194 DILI 0.119
AMES 0.671 Rat Oral Acute Toxicity 0.581 FDAMDD 0.699
Skin Sensitization 0.281 Carcinogencity 0.099 Eye Corrosion 0.003
Eye Irritation 0.048 Respiratory Toxicity 0.233 Bioconcentration Factors 1.705
IGC50 5.167 LC50FM LC50DM 6.822
NR-AR 0.047 NR-AR-LBD 0.142 NR-AhR 0.89
NR-Aromatase 0.899 NR-ER 0.835 NR-ER-LBD 0.897
NR-PPAR-gamma 0.945 SR-ARE 0.845 SR-ATAD5 0.581
SR-HSE 0.842 SR-MMP 0.949
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04425 Childhood Glioblastoma 1.3753370440e-02
TCMD00869 Adult Glioblastoma 1.3765201296e-02
TCMD05208 Colon Carcinoma 1.7771950174e-02
TCMD09574 Glioblastoma Multiforme 2.1900028908e-02
TCMD02270 Autistic Disorder 2.6082831711e-02
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