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Basic Information
Basic Information
Structure Compound Image
ID TCMI00735
Ingredient name 4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Formula C20H22O6
PubChem CID 12309637
InChIKey HGXBRUKMWQGOIE-NSMLZSOPSA-N,HGXBRUKMWQGOIE-FEBSWUBLSA-N
IUPAC name 4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Canonical SMILES COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
Isomeric SMILES COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 358.39 Volume 357.173 Density 1.003
nHA 6 nHD 2 nRot 4
nRing 4 MaxRing 8 nHet 6
Eye Irritation 0.952 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 4 TPSA 77.38
logS -3.0 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) 358.39 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.874
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.191 H-HT 0.144 DILI 0.695
AMES 0.345 Rat Oral Acute Toxicity 0.064 FDAMDD 0.464
Skin Sensitization 0.899 Carcinogencity 0.592 Eye Corrosion 0.004
Eye Irritation 0.952 Respiratory Toxicity 0.801 Bioconcentration Factors 2.028
IGC50 4.843 LC50FM LC50DM 6.503
NR-AR 0.412 NR-AR-LBD 0.342 NR-AhR 0.64
NR-Aromatase 0.841 NR-ER 0.611 NR-ER-LBD 0.755
NR-PPAR-gamma 0.606 SR-ARE 0.767 SR-ATAD5 0.306
SR-HSE 0.631 SR-MMP 0.949
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02570 Bartter Disease 1.0004656107e-02
TCMD15084 Mild cognitive disorder 1.0268835827e-03
TCMD03468 Cancer cachexia 1.0385095855e-03
TCMD12396 Invasive carcinoma of breast 1.0461913093e-02
TCMD02095 Atherosclerotic lesion 1.0622248311e-02
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