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 TCMI16833
Ingredient name (2R)-2-phenyl-2-[(4S,5S)-3,4,5-trihydroxy-6-[[(3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Formula C20H27NO11
PubChem CID 134694146
InChIKey XUCIJNAGGSZNQT-MUXXRXLQSA-N,XUCIJNAGGSZNQT-UUGBRMIUSA-N
IUPAC name (2R)-2-phenyl-2-[(4S,5S)-3,4,5-trihydroxy-6-[[(3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Canonical SMILES C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Isomeric SMILES C1=CC=C(C=C1)[C@H](C#N)OC2C([C@H]([C@@H](C(O2)COC3[C@@H](C([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 457.4 Volume 423.314 Density 1.08
nHA 12 nHD 7 nRot 7
nRing 3 MaxRing 6 nHet 12
Eye Irritation 0.322 fChar 0 nRig 19
Flexibility 0.368 Stereo Centers 11 TPSA 202.32
logS -1.0 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) 457.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.218
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.035 H-HT 0.326 DILI 0.961
AMES 0.529 Rat Oral Acute Toxicity 0.471 FDAMDD 0.002
Skin Sensitization 0.822 Carcinogencity 0.053 Eye Corrosion 0.003
Eye Irritation 0.322 Respiratory Toxicity 0.876 Bioconcentration Factors 0.456
IGC50 2.306 LC50FM LC50DM 7.248
NR-AR 0.861 NR-AR-LBD 0.664 NR-AhR 0.006
NR-Aromatase 0.043 NR-ER 0.511 NR-ER-LBD 0.274
NR-PPAR-gamma 0.007 SR-ARE 0.193 SR-ATAD5 0.19
SR-HSE 0.011 SR-MMP 0.047
Basic Information
Related Chinese Medicinal Materials
BACK