Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI34904
Ingredient name beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl
Formula C16H24O6
PubChem CID 88687
InChIKey GKQGIQVSMCHAFX-IBEHDNSVSA-N
IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
Canonical SMILES CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES CC1=CC(=C(C=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 312.362 Volume 313.011 Density 0.997
nHA 6 nHD 4 nRot 4
nRing 2 MaxRing 6 nHet 6
Eye Irritation 0.124 fChar 0 nRig 12
Flexibility 0.333 Stereo Centers 5 TPSA 99.38
logS -2.0 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) 312.362 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) 4 Yes
Quantitative estimation of drug-likeness  :  0.638
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.033 H-HT 0.064 DILI 0.161
AMES 0.348 Rat Oral Acute Toxicity 0.174 FDAMDD 0.009
Skin Sensitization 0.123 Carcinogencity 0.166 Eye Corrosion 0.004
Eye Irritation 0.124 Respiratory Toxicity 0.027 Bioconcentration Factors 0.739
IGC50 3.152 LC50FM LC50DM 4.09
NR-AR 0.604 NR-AR-LBD 0.005 NR-AhR 0.021
NR-Aromatase 0.014 NR-ER 0.398 NR-ER-LBD 0.03
NR-PPAR-gamma 0.004 SR-ARE 0.039 SR-ATAD5 0.008
SR-HSE 0.004 SR-MMP 0.012
Basic Information
Related Chinese Medicinal Materials
BACK