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Basic Information
Basic Information
Structure Compound Image
ID TCMI01502
Ingredient name (2r,3r)-3,5,7,3',5'-Pentahydroxyflavanone
Formula C15H12O7
PubChem CID 5320468
InChIKey SRHDEHLQIMAWNV-LSDHHAIUSA-N
IUPAC name (2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Canonical SMILES C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Isomeric SMILES C1=C(C=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 304.25 Volume 285.403 Density 1.065
nHA 7 nHD 5 nRot 1
nRing 3 MaxRing 10 nHet 7
Eye Irritation 0.909 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 2 TPSA 127.45
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) 304.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.535
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.122 H-HT 0.122 DILI 0.776
AMES 0.357 Rat Oral Acute Toxicity 0.231 FDAMDD 0.534
Skin Sensitization 0.925 Carcinogencity 0.028 Eye Corrosion 0.004
Eye Irritation 0.909 Respiratory Toxicity 0.145 Bioconcentration Factors 0.823
IGC50 4.288 LC50FM LC50DM 6.732
NR-AR 0.007 NR-AR-LBD 0.132 NR-AhR 0.858
NR-Aromatase 0.028 NR-ER 0.797 NR-ER-LBD 0.478
NR-PPAR-gamma 0.041 SR-ARE 0.177 SR-ATAD5 0.048
SR-HSE 0.478 SR-MMP 0.892
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03005 Blood spots 3.2186439646e-05
TCMD13711 Lupus Erythematosus, Systemic 3.8020033465e-02
TCMD06454 Depressive disorder 3.8434149039e-02
TCMD14704 Mental Depression 5.1969045373e-03
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