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Basic Information
Basic Information
Structure Compound Image
ID TCMI11206
Ingredient name 4,5,7-Trihydroxyflavanone
Formula C15H12O5
PubChem CID 17873337
InChIKey IJVBAVVYMVTACT-UHFFFAOYSA-N
IUPAC name 4,5,7-trihydroxy-2-phenyl-4H-chromen-3-one
Canonical SMILES C1=CC=C(C=C1)C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O
Isomeric SMILES C1=CC=C(C=C1)C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 272.25 Volume 267.823 Density 1.016
nHA 5 nHD 3 nRot 1
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.787 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 2 TPSA 86.99
logS -3.0 logP logD 1.0
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) 272.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.737
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.076 H-HT 0.238 DILI 0.951
AMES 0.145 Rat Oral Acute Toxicity 0.34 FDAMDD 0.399
Skin Sensitization 0.789 Carcinogencity 0.033 Eye Corrosion 0.004
Eye Irritation 0.787 Respiratory Toxicity 0.547 Bioconcentration Factors 0.53
IGC50 3.476 LC50FM LC50DM 5.823
NR-AR 0.002 NR-AR-LBD 0.135 NR-AhR 0.849
NR-Aromatase 0.236 NR-ER 0.409 NR-ER-LBD 0.075
NR-PPAR-gamma 0.545 SR-ARE 0.18 SR-ATAD5 0.019
SR-HSE 0.044 SR-MMP 0.789
Basic Information
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