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Basic Information
Basic Information
Structure Compound Image
ID TCMI00385
Ingredient name (2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C28H36O13
PubChem CID 124708078
InChIKey WEKCEGQSIIQPAQ-QVYKXMJQSA-N
IUPAC name (2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
Isomeric SMILES COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 580.6 Volume 548.516 Density 1.058
nHA 13 nHD 5 nRot 9
nRing 5 MaxRing 8 nHet 13
Eye Irritation 0.017 fChar 0 nRig 27
Flexibility 0.333 Stereo Centers 9 TPSA 174.99
logS -3.0 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) 580.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.28
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.576 H-HT 0.198 DILI 0.215
AMES 0.072 Rat Oral Acute Toxicity 0.04 FDAMDD 0.237
Skin Sensitization 0.938 Carcinogencity 0.035 Eye Corrosion 0.003
Eye Irritation 0.017 Respiratory Toxicity 0.433 Bioconcentration Factors 1.64
IGC50 4.274 LC50FM LC50DM 6.913
NR-AR 0.766 NR-AR-LBD 0.138 NR-AhR 0.024
NR-Aromatase 0.681 NR-ER 0.266 NR-ER-LBD 0.141
NR-PPAR-gamma 0.419 SR-ARE 0.307 SR-ATAD5 0.725
SR-HSE 0.058 SR-MMP 0.49
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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