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Basic Information
Basic Information
Structure Compound Image
ID TCMI03849
Ingredient name [(2S,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
Formula C12H20O7
PubChem CID 101274173
InChIKey UDQAGOWNLGIFAK-WRWGMCAJSA-N
IUPAC name [(2S,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
Canonical SMILES CC(=O)OCC1C(C(C(O1)COC(=O)C)OC)OC
Isomeric SMILES CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)COC(=O)C)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 276.285 Volume 263.81 Density 1.047
nHA 7 nHD 0 nRot 8
nRing 1 MaxRing 5 nHet 7
Eye Irritation 0.811 fChar 0 nRig 7
Flexibility 1.143 Stereo Centers 4 TPSA 80.29
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) 276.285 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.627
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.369 H-HT 0.253 DILI 0.799
AMES 0.662 Rat Oral Acute Toxicity 0.056 FDAMDD 0.01
Skin Sensitization 0.531 Carcinogencity 0.109 Eye Corrosion 0.901
Eye Irritation 0.811 Respiratory Toxicity 0.022 Bioconcentration Factors 0.517
IGC50 4.081 LC50FM LC50DM 4.312
NR-AR 0.044 NR-AR-LBD 0.162 NR-AhR 0.006
NR-Aromatase 0.049 NR-ER 0.039 NR-ER-LBD 0.047
NR-PPAR-gamma 0.007 SR-ARE 0.258 SR-ATAD5 0.387
SR-HSE 0.286 SR-MMP 0.016
Basic Information
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