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Basic Information
Basic Information
Structure Compound Image
ID TCMI04606
Ingredient name Xyl(b1-6)Glc(b)-O-coumaroyl(3-OMe)
Formula C21H28O13
PubChem CID 101630444
InChIKey ISIAVDYYQSNUOL-GQGAKGAPSA-N
IUPAC name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 488.4 Volume 447.193 Density 1.092
nHA 13 nHD 7 nRot 8
nRing 3 MaxRing 6 nHet 13
Eye Irritation 0.314 fChar 0 nRig 20
Flexibility 0.4 Stereo Centers 9 TPSA 204.83
logS -2.0 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) 488.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.153
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.234 H-HT 0.035 DILI 0.237
AMES 0.33 Rat Oral Acute Toxicity 0.066 FDAMDD 0.002
Skin Sensitization 0.918 Carcinogencity 0.081 Eye Corrosion 0.004
Eye Irritation 0.314 Respiratory Toxicity 0.021 Bioconcentration Factors 0.649
IGC50 3.92 LC50FM LC50DM 5.96
NR-AR 0.246 NR-AR-LBD 0.9 NR-AhR 0.02
NR-Aromatase 0.513 NR-ER 0.615 NR-ER-LBD 0.036
NR-PPAR-gamma 0.375 SR-ARE 0.235 SR-ATAD5 0.087
SR-HSE 0.009 SR-MMP 0.149
Basic Information
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