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Basic Information
Basic Information
Structure Compound Image
ID TCMI19315
Ingredient name 4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-one
Formula C22H18O7
PubChem CID 323456
InChIKey GVORHOLLLQETHK-UHFFFAOYSA-N
IUPAC name 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
Canonical SMILES COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
Isomeric SMILES COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 394.4 Volume 384.089 Density 1.026
nHA 7 nHD 0 nRot 4
nRing 5 MaxRing 13 nHet 7
Eye Irritation 0.046 fChar 0 nRig 26
Flexibility 0.154 Stereo Centers 0 TPSA 72.45
logS -6.0 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) 394.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.621
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.133 H-HT 0.112 DILI 0.611
AMES 0.627 Rat Oral Acute Toxicity 0.052 FDAMDD 0.651
Skin Sensitization 0.163 Carcinogencity 0.846 Eye Corrosion 0.003
Eye Irritation 0.046 Respiratory Toxicity 0.203 Bioconcentration Factors 2.111
IGC50 4.596 LC50FM LC50DM 6.845
NR-AR 0.005 NR-AR-LBD 0.039 NR-AhR 0.974
NR-Aromatase 0.725 NR-ER 0.245 NR-ER-LBD 0.666
NR-PPAR-gamma 0.112 SR-ARE 0.851 SR-ATAD5 0.9
SR-HSE 0.697 SR-MMP 0.941
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22804 Systemic Scleroderma 1.0223211267e-03
TCMD18961 Pneumonitis 1.0959694068e-02
TCMD22200 Squamous cell carcinoma 1.1081483950e-02
TCMD00649 Adenocarcinoma of lung (disorder) 1.1516401078e-02
TCMD16671 Neuromuscular inhibition 1.1852142671e-04
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