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Basic Information
Basic Information
Structure Compound Image
ID TCMI22836
Ingredient name episyringaresinol
Formula C22H26O8
PubChem CID 12309694
InChIKey KOWMJRJXZMEZLD-GKHNXXNSSA-N
IUPAC name 4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
Canonical SMILES COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)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)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 418.4 Volume 409.345 Density 1.022
nHA 8 nHD 2 nRot 6
nRing 4 MaxRing 8 nHet 8
Eye Irritation 0.361 fChar 0 nRig 21
Flexibility 0.286 Stereo Centers 4 TPSA 95.84
logS -4.0 logP logD 2.0
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) 418.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.738
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.421 H-HT 0.215 DILI 0.855
AMES 0.057 Rat Oral Acute Toxicity 0.088 FDAMDD 0.464
Skin Sensitization 0.958 Carcinogencity 0.037 Eye Corrosion 0.004
Eye Irritation 0.361 Respiratory Toxicity 0.696 Bioconcentration Factors 2.506
IGC50 4.756 LC50FM LC50DM 6.873
NR-AR 0.153 NR-AR-LBD 0.079 NR-AhR 0.771
NR-Aromatase 0.818 NR-ER 0.183 NR-ER-LBD 0.021
NR-PPAR-gamma 0.9 SR-ARE 0.659 SR-ATAD5 0.879
SR-HSE 0.839 SR-MMP 0.879
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06329 Deficiency of testosterone biosynthesis 1.0045351651e-03
TCMD07652 Enlarged polycystic ovaries 1.0045351651e-03
TCMD09436 genetic cardiac arrhythmia 1.0045351651e-03
TCMD12057 Inflammatory Diarrhea 1.0045351651e-03
TCMD12786 Kidney Hypertrophy 1.0045351651e-03
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