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Basic Information
Basic Information
Structure Compound Image
ID TCMI00624
Ingredient name (-)-Episyringaresinol
Formula C22H26O8
PubChem CID 101663451
InChIKey KOWMJRJXZMEZLD-SRLQQUAWSA-N
IUPAC name 4-[(3R,3aS,6S,6aS)-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) 418.442 Volume 409.345 Density 1.022
nHA 8 nHD 2 nRot 6
nRing 4 MaxRing 8 nHet 8
Eye Irritation 0.565 fChar 0 nRig 21
Flexibility 0.286 Stereo Centers 4 TPSA 95.84
logS -4.0 logP logD 3.0
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) 418.442 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 0.206 H-HT 0.162 DILI 0.803
AMES 0.092 Rat Oral Acute Toxicity 0.088 FDAMDD 0.167
Skin Sensitization 0.952 Carcinogencity 0.076 Eye Corrosion 0.004
Eye Irritation 0.565 Respiratory Toxicity 0.697 Bioconcentration Factors 2.305
IGC50 4.461 LC50FM LC50DM 6.752
NR-AR 0.147 NR-AR-LBD 0.217 NR-AhR 0.812
NR-Aromatase 0.823 NR-ER 0.403 NR-ER-LBD 0.095
NR-PPAR-gamma 0.96 SR-ARE 0.726 SR-ATAD5 0.79
SR-HSE 0.342 SR-MMP 0.89
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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