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 TCMI01113
Ingredient name (1R,7aalpha)-3beta,7beta-Epoxy-4-methylene-6alpha-acetoxy-7-(chloromethyl)octahydrocyclopenta[c]pyran-1alpha,4aalpha-diol
Formula C12H15ClO6
PubChem CID 49831711
InChIKey ZTKRNEHDDSFTES-ANNWIZPPSA-N
IUPAC name [(1R,3S,4S,6R,7S,8R)-3-(chloromethyl)-6,8-dihydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
Canonical SMILES CC(=O)OC1CC2(C3C1(OC(C2=C)OC3O)CCl)O
Isomeric SMILES CC(=O)O[C@H]1C[C@]2([C@H]3[C@@]1(O[C@@H](C2=C)O[C@H]3O)CCl)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 290.7 Volume 253.118 Density 1.146
nHA 6 nHD 2 nRot 3
nRing 4 MaxRing 0 nHet 7
Eye Irritation 0.698 fChar 0 nRig 14
Flexibility 0.214 Stereo Centers 6 TPSA 85.22
logS -3.0 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) 290.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.42
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.659 DILI 0.808
AMES 0.965 Rat Oral Acute Toxicity 0.928 FDAMDD 0.196
Skin Sensitization 0.549 Carcinogencity 0.858 Eye Corrosion 0.145
Eye Irritation 0.698 Respiratory Toxicity 0.85 Bioconcentration Factors 0.524
IGC50 2.782 LC50FM LC50DM 3.552
NR-AR 0.82 NR-AR-LBD 0.895 NR-AhR 0.009
NR-Aromatase 0.744 NR-ER 0.524 NR-ER-LBD 0.007
NR-PPAR-gamma 0.009 SR-ARE 0.223 SR-ATAD5 0.41
SR-HSE 0.084 SR-MMP 0.05
Basic Information
Related Chinese Medicinal Materials
BACK