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Basic Information
Basic Information
Structure Compound Image
ID TCMI03850
Ingredient name [(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
Formula C12H20O7
PubChem CID 67276829
InChIKey UDQAGOWNLGIFAK-DDHJBXDOSA-N
IUPAC name [(2R,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 0.41 fChar 0 nRig 7
Flexibility 1.143 Stereo Centers 4 TPSA 80.29
logS -1.0 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) 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 0.379 H-HT 0.295 DILI 0.807
AMES 0.723 Rat Oral Acute Toxicity 0.059 FDAMDD 0.012
Skin Sensitization 0.544 Carcinogencity 0.08 Eye Corrosion 0.369
Eye Irritation 0.41 Respiratory Toxicity 0.015 Bioconcentration Factors 0.6
IGC50 4.35 LC50FM LC50DM 5.008
NR-AR 0.281 NR-AR-LBD 0.174 NR-AhR 0.006
NR-Aromatase 0.059 NR-ER 0.025 NR-ER-LBD 0.029
NR-PPAR-gamma 0.007 SR-ARE 0.523 SR-ATAD5 0.424
SR-HSE 0.506 SR-MMP 0.01
Basic Information
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