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Basic Information
Basic Information
Structure Compound Image
ID TCMI06600
Ingredient name (3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C23H28O10
PubChem CID 90477714
InChIKey SXHOGLPTLQBGDO-FFXSHJROSA-N
IUPAC name (3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC
Isomeric SMILES COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 464.467 Volume 444.222 Density 1.045
nHA 10 nHD 5 nRot 6
nRing 4 MaxRing 10 nHet 10
Eye Irritation 0.015 fChar 0 nRig 23
Flexibility 0.261 Stereo Centers 6 TPSA 147.3
logS -3.0 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) 464.467 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.405
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.167 H-HT 0.176 DILI 0.039
AMES 0.341 Rat Oral Acute Toxicity 0.052 FDAMDD 0.139
Skin Sensitization 0.729 Carcinogencity 0.799 Eye Corrosion 0.003
Eye Irritation 0.015 Respiratory Toxicity 0.033 Bioconcentration Factors 1.055
IGC50 4.035 LC50FM LC50DM 6.648
NR-AR 0.434 NR-AR-LBD 0.274 NR-AhR 0.65
NR-Aromatase 0.768 NR-ER 0.147 NR-ER-LBD 0.02
NR-PPAR-gamma 0.223 SR-ARE 0.31 SR-ATAD5 0.112
SR-HSE 0.051 SR-MMP 0.266
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16282 Neoplasms 1.0167323818e-02
TCMD10981 Hyperlipoproteinemia Type IIa 1.0647893912e-02
TCMD20743 Rheumatism 1.0647893912e-02
TCMD12664 Juvenile rheumatoid arthritis 1.0752061491e-02
TCMD02279 Autoimmune Chronic Hepatitis 1.1067302242e-02
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