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Basic Information
Basic Information
Structure Compound Image
ID TCMI26677
Ingredient name Kaempferol 3-O-D-galactoside
Formula C21H20O11
PubChem CID 5488283
InChIKey JPUKWEQWGBDDQB-HBDJNLTOSA-N
IUPAC name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Isomeric SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 448.38 Volume 413.147 Density 1.085
nHA 11 nHD 7 nRot 4
nRing 4 MaxRing 10 nHet 11
Eye Irritation 0.101 fChar 0 nRig 24
Flexibility 0.167 Stereo Centers 5 TPSA 190.28
logS -4.0 logP logD 0.0
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) 448.38 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.279
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.08 H-HT 0.108 DILI 0.978
AMES 0.783 Rat Oral Acute Toxicity 0.09 FDAMDD 0.008
Skin Sensitization 0.455 Carcinogencity 0.06 Eye Corrosion 0.003
Eye Irritation 0.101 Respiratory Toxicity 0.024 Bioconcentration Factors 0.82
IGC50 4.038 LC50FM LC50DM 5.346
NR-AR 0.364 NR-AR-LBD 0.503 NR-AhR 0.873
NR-Aromatase 0.915 NR-ER 0.534 NR-ER-LBD 0.637
NR-PPAR-gamma 0.584 SR-ARE 0.227 SR-ATAD5 0.192
SR-HSE 0.099 SR-MMP 0.71
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00637 Adenocarcinoma 1.0059898431e-02
TCMD07070 Diverticulitis 1.0059898431e-02
TCMD23223 Tinea 1.0059898431e-02
TCMD20775 Rickettsia Infections 1.0132643825e-03
TCMD04447 Childhood Leukemia 1.0170880127e-03
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