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Basic Information
Basic Information
Structure Compound Image
ID TCMI07290
Ingredient name 2-((3,4-Dihydroxyphenyl)hydroxymethyl)-2,3-dihydro-7H-pyrano(2,3-g)-1,4-benzodioxin-7-one
Formula C18H14O7
PubChem CID 174952
InChIKey ZHXRTJYHLGJEEE-UHFFFAOYSA-N
IUPAC name 2-[(3,4-dihydroxyphenyl)-hydroxymethyl]-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
Canonical SMILES C1C(OC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C(C4=CC(=C(C=C4)O)O)O
Isomeric SMILES C1C(OC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C(C4=CC(=C(C=C4)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 342.3 Volume 326.098 Density 1.049
nHA 7 nHD 3 nRot 2
nRing 4 MaxRing 14 nHet 7
Eye Irritation 0.598 fChar 0 nRig 23
Flexibility 0.087 Stereo Centers 2 TPSA 109.36
logS -4.0 logP logD 2.0
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) 342.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.483
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.094 H-HT 0.094 DILI 0.68
AMES 0.17 Rat Oral Acute Toxicity 0.198 FDAMDD 0.082
Skin Sensitization 0.77 Carcinogencity 0.816 Eye Corrosion 0.003
Eye Irritation 0.598 Respiratory Toxicity 0.03 Bioconcentration Factors 1.074
IGC50 4.711 LC50FM LC50DM 5.565
NR-AR 0.399 NR-AR-LBD 0.314 NR-AhR 0.831
NR-Aromatase 0.791 NR-ER 0.366 NR-ER-LBD 0.13
NR-PPAR-gamma 0.902 SR-ARE 0.747 SR-ATAD5 0.49
SR-HSE 0.84 SR-MMP 0.85
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15916 Myoclonic Epilepsies, Progressive 1.0034645503e-03
TCMD13018 Learning Disabilities 1.0039119084e-04
TCMD19746 Pseudotumor Cerebri 1.0063650002e-04
TCMD05157 Cognitive deterioration 1.0121737436e-03
TCMD16295 Neoplasms, Squamous Cell 1.0121737436e-03
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