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Basic Information
Basic Information
Structure Compound Image
ID TCMI09427
Ingredient name 3,4,5-trimethoxyphenyl-beta-D-glucopyranoside
Formula C15H22O9
PubChem CID 13922638
InChIKey NBLLRWANAFOKON-RTLBGHQESA-N
IUPAC name (2R,3R,5R,6R)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Canonical SMILES COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES COC1=CC(=CC(=C1OC)OC)O[C@@H]2[C@@H](C([C@H]([C@H](O2)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 346.332 Volume 322.086 Density 1.075
nHA 9 nHD 4 nRot 6
nRing 2 MaxRing 6 nHet 9
Eye Irritation 0.039 fChar 0 nRig 12
Flexibility 0.5 Stereo Centers 5 TPSA 127.07
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) 346.332 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.507
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.131 H-HT 0.198 DILI 0.079
AMES 0.219 Rat Oral Acute Toxicity 0.023 FDAMDD 0.014
Skin Sensitization 0.434 Carcinogencity 0.167 Eye Corrosion 0.005
Eye Irritation 0.039 Respiratory Toxicity 0.053 Bioconcentration Factors 1.004
IGC50 1.841 LC50FM LC50DM 4.2
NR-AR 0.808 NR-AR-LBD 0.278 NR-AhR 0.013
NR-Aromatase 0.498 NR-ER 0.109 NR-ER-LBD 0.329
NR-PPAR-gamma 0.004 SR-ARE 0.131 SR-ATAD5 0.475
SR-HSE 0.027 SR-MMP 0.013
Basic Information
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