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Basic Information
Basic Information
Structure Compound Image
ID TCMI00324
Ingredient name Pinoresinol diglucopyranoside
Formula C32H42O16
PubChem CID 13991179
InChIKey ZJSJQWDXAYNLNS-JCYBGWIOSA-N
IUPAC name 2-(hydroxymethyl)-6-[2-methoxy-4-[6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenoxy]oxane-3,4,5-triol
Canonical SMILES COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 682.7 Volume 635.514 Density 1.074
nHA 16 nHD 8 nRot 10
nRing 6 MaxRing 8 nHet 16
Eye Irritation 0.008 fChar 0 nRig 33
Flexibility 0.303 Stereo Centers 14 TPSA 235.68
logS -3.0 logP logD 0.0
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) 682.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.137
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.853 H-HT 0.182 DILI 0.76
AMES 0.272 Rat Oral Acute Toxicity 0.036 FDAMDD 0.012
Skin Sensitization 0.659 Carcinogencity 0.075 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.077 Bioconcentration Factors 1.665
IGC50 4.396 LC50FM LC50DM 6.985
NR-AR 0.879 NR-AR-LBD 0.758 NR-AhR 0.035
NR-Aromatase 0.777 NR-ER 0.35 NR-ER-LBD 0.685
NR-PPAR-gamma 0.004 SR-ARE 0.206 SR-ATAD5 0.842
SR-HSE 0.19 SR-MMP 0.191
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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