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Basic Information
Basic Information
Structure Compound Image
ID TCMI11132
Ingredient name Tamarixetin
Formula C16H12O7
PubChem CID 5281699
InChIKey FPLMIPQZHHQWHN-UHFFFAOYSA-N
IUPAC name 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Canonical SMILES COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Isomeric SMILES COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 316.265 Volume 300.063 Density 1.053
nHA 7 nHD 4 nRot 2
nRing 3 MaxRing 10 nHet 7
Eye Irritation 0.916 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 0 TPSA 120.36
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) 316.265 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.572
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.058 H-HT 0.063 DILI 0.978
AMES 0.611 Rat Oral Acute Toxicity 0.07 FDAMDD 0.461
Skin Sensitization 0.785 Carcinogencity 0.036 Eye Corrosion 0.005
Eye Irritation 0.916 Respiratory Toxicity 0.136 Bioconcentration Factors 1.061
IGC50 4.156 LC50FM LC50DM 5.376
NR-AR 0.012 NR-AR-LBD 0.189 NR-AhR 0.965
NR-Aromatase 0.898 NR-ER 0.893 NR-ER-LBD 0.954
NR-PPAR-gamma 0.957 SR-ARE 0.829 SR-ATAD5 0.654
SR-HSE 0.507 SR-MMP 0.952
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22185 Sporadic Parkinson disease 1.0100319065e-02
TCMD19019 Polycythemia Vera 1.0149985163e-03
TCMD00166 Acetaminophen Metabolism 1.0498617068e-04
TCMD08493 Familial erythrocytosis 1.0498617068e-04
TCMD00848 Adult Classical Hodgkin Lymphoma 1.0503833996e-03
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