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Basic Information
Basic Information
Structure Compound Image
ID TCMI12405
Ingredient name 5,7,2'-Trihydroxy-6-methoxyflavone
Formula C16H12O6
PubChem CID 5322076
InChIKey VHNWVABJHPRFGC-UHFFFAOYSA-N
IUPAC name 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one
Canonical SMILES COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Isomeric SMILES COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 300.26 Volume 291.273 Density 1.03
nHA 6 nHD 3 nRot 2
nRing 3 MaxRing 10 nHet 6
Eye Irritation 0.931 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 0 TPSA 100.13
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) 300.26 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.672
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.166 H-HT 0.045 DILI 0.94
AMES 0.48 Rat Oral Acute Toxicity 0.07 FDAMDD 0.106
Skin Sensitization 0.855 Carcinogencity 0.12 Eye Corrosion 0.005
Eye Irritation 0.931 Respiratory Toxicity 0.217 Bioconcentration Factors 1.199
IGC50 4.185 LC50FM LC50DM 6.104
NR-AR 0.011 NR-AR-LBD 0.154 NR-AhR 0.969
NR-Aromatase 0.883 NR-ER 0.744 NR-ER-LBD 0.861
NR-PPAR-gamma 0.976 SR-ARE 0.897 SR-ATAD5 0.821
SR-HSE 0.841 SR-MMP 0.941
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10115 Hematopoietic Neoplasms 1.0003376250e-05
TCMD04618 Choriocarcinoma 1.0006256831e-04
TCMD13818 Lymphoma, Large B-Cell, Diffuse 1.0018977732e-04
TCMD16037 Myotonia Congenita 1.0039188570e-08
TCMD14767 Mesothelioma, Malignant 1.0062906001e-06
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