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Basic Information
Basic Information
Structure Compound Image
ID TCMI01506
Ingredient name (2S,3S)-3,4',5,7-Tetrahydroxyflavanone
Formula C15H12O6
PubChem CID 9838882
InChIKey PADQINQHPQKXNL-CABCVRRESA-N
IUPAC name (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Isomeric SMILES C1=CC(=CC=C1[C@H]2[C@@H](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) 288.255 Volume 276.613 Density 1.041
nHA 6 nHD 4 nRot 1
nRing 3 MaxRing 10 nHet 6
Eye Irritation 0.864 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 2 TPSA 107.22
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) 288.255 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.633
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.108 H-HT 0.092 DILI 0.927
AMES 0.333 Rat Oral Acute Toxicity 0.147 FDAMDD 0.02
Skin Sensitization 0.831 Carcinogencity 0.347 Eye Corrosion 0.004
Eye Irritation 0.864 Respiratory Toxicity 0.089 Bioconcentration Factors 0.775
IGC50 4.528 LC50FM LC50DM 5.822
NR-AR 0.021 NR-AR-LBD 0.602 NR-AhR 0.923
NR-Aromatase 0.235 NR-ER 0.925 NR-ER-LBD 0.965
NR-PPAR-gamma 0.16 SR-ARE 0.776 SR-ATAD5 0.144
SR-HSE 0.199 SR-MMP 0.943
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11451 Ichthyosiform Erythroderma, Congenital 1.0011509649e-03
TCMD10166 Hemoglobinopathies 1.1168580938e-02
TCMD06450 Depression, Bipolar 1.3261866139e-02
TCMD12963 Laryngopharyngeal Reflux 1.3479924175e-02
TCMD05698 Congenital Nonbullous Ichthyosiform Erythroderma 1.3500412160e-03
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