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 TCMI00856
Ingredient name (11R,12S)-2alpha,7beta,9alpha,10beta-Tetraacetoxy-5alpha-hydroxy-11,12-epoxytax-4(20)-en-13-one
Formula C28H38O11
PubChem CID 5316422
InChIKey OYGYAJRTYGLJDV-GMZLKGLPSA-N
IUPAC name [(1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-7-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-5-yl] acetate
Canonical SMILES CC(=O)OC1CC(C(=C)C2C1(C(C(C34C(C(C2OC(=O)C)CC(=O)C3(O4)C)(C)C)OC(=O)C)OC(=O)C)C)O
Isomeric SMILES CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]34[C@](O3)(C(=O)C[C@@H]([C@H]2OC(=O)C)C4(C)C)C)OC(=O)C)OC(=O)C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 550.6 Volume 539.492 Density 1.02
nHA 11 nHD 1 nRot 8
nRing 4 MaxRing 15 nHet 11
Eye Irritation 0.017 fChar 0 nRig 25
Flexibility 0.32 Stereo Centers 10 TPSA 155.03
logS -4.0 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) 550.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.236
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.023 H-HT 0.927 DILI 0.875
AMES 0.436 Rat Oral Acute Toxicity 0.799 FDAMDD 0.938
Skin Sensitization 0.516 Carcinogencity 0.171 Eye Corrosion 0.008
Eye Irritation 0.017 Respiratory Toxicity 0.981 Bioconcentration Factors 1.067
IGC50 4.571 LC50FM LC50DM 8.089
NR-AR 0.931 NR-AR-LBD 0.702 NR-AhR 0.022
NR-Aromatase 0.077 NR-ER 0.257 NR-ER-LBD 0.088
NR-PPAR-gamma 0.011 SR-ARE 0.02 SR-ATAD5 0.337
SR-HSE 0.067 SR-MMP 0.903
Basic Information
Related Chinese Medicinal Materials
BACK