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Basic Information
Basic Information
Structure Compound Image
ID TCMI15238
Ingredient name Sotetsuflavone
Formula C31H20O10
PubChem CID 5494868
InChIKey OIFVLHZEBAXHPM-UHFFFAOYSA-N
IUPAC name 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Canonical SMILES COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Isomeric SMILES COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 552.5 Volume 539.112 Density 1.024
nHA 10 nHD 5 nRot 4
nRing 6 MaxRing 10 nHet 10
Eye Irritation 0.887 fChar 0 nRig 36
Flexibility 0.111 Stereo Centers 0 TPSA 170.8
logS -5.0 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) 552.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.19
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.07 H-HT 0.121 DILI 0.986
AMES 0.288 Rat Oral Acute Toxicity 0.061 FDAMDD 0.868
Skin Sensitization 0.806 Carcinogencity 0.044 Eye Corrosion 0.003
Eye Irritation 0.887 Respiratory Toxicity 0.047 Bioconcentration Factors 0.748
IGC50 5.26 LC50FM LC50DM 6.337
NR-AR 0.016 NR-AR-LBD 0.593 NR-AhR 0.992
NR-Aromatase 0.973 NR-ER 0.974 NR-ER-LBD 0.999
NR-PPAR-gamma 0.98 SR-ARE 0.922 SR-ATAD5 0.913
SR-HSE 0.615 SR-MMP 0.99
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19456 Primary malignant neoplasm of lung 1.0210814643e-03
TCMD10954 Hyperinsulinism 1.0877787116e-02
TCMD16821 Niemann-Pick Disease, Type C 1.1438701133e-02
TCMD09574 Glioblastoma Multiforme 1.1520832631e-02
TCMD03583 Carcinoma of lung 1.2183129865e-03
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