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Basic Information
Basic Information
Structure Compound Image
ID TCMI08296
Ingredient name 2-O-beta-D-Glucopyranosyl-D-glucose
Formula C12H22O11
PubChem CID 92797
InChIKey PZDOWFGHCNHPQD-VNNZMYODSA-N
IUPAC name (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Canonical SMILES C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O
Isomeric SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 342.3 Volume 301.608 Density 1.134
nHA 11 nHD 8 nRot 8
nRing 1 MaxRing 6 nHet 11
Eye Irritation 0.169 fChar 0 nRig 7
Flexibility 1.143 Stereo Centers 9 TPSA 197.37
logS 0.0 logP logD -3.0
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) 342.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.196
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.283 H-HT 0.021 DILI 0.077
AMES 0.106 Rat Oral Acute Toxicity 0.002 FDAMDD 0.0
Skin Sensitization 0.297 Carcinogencity 0.001 Eye Corrosion 0.004
Eye Irritation 0.169 Respiratory Toxicity 0.017 Bioconcentration Factors 0.249
IGC50 1.147 LC50FM LC50DM 1.325
NR-AR 0.678 NR-AR-LBD 0.191 NR-AhR 0.003
NR-Aromatase 0.115 NR-ER 0.478 NR-ER-LBD 0.236
NR-PPAR-gamma 0.004 SR-ARE 0.053 SR-ATAD5 0.022
SR-HSE 0.004 SR-MMP 0.021
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10045 Heart failure with preserved ejection fraction [HFpEF] 1.0004656107e-02
TCMD11183 Hypervitaminosis a 1.0018728232e-02
TCMD10210 Hemophilia, NOS 1.0242811352e-02
TCMD22641 Superinfection 1.0242811352e-02
TCMD09993 Hartnup Disorder 1.0703027095e-03
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