Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI16825
Ingredient name Amurensin D
Formula C42H30O9
PubChem CID 5318202
InChIKey DXQABIMCAGCMLB-KLCMGBMYSA-N
IUPAC name 5-[(5S,6S)-2-(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
Canonical SMILES C1=CC(=CC=C1C=CC2=C3C(=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Isomeric SMILES C1=CC(=CC=C1/C=C/C2=C3C(=CC4=C2[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 678.7 Volume 692.919 Density 0.979
nHA 9 nHD 7 nRot 6
nRing 8 MaxRing 12 nHet 9
Eye Irritation 0.907 fChar 0 nRig 45
Flexibility 0.133 Stereo Centers 2 TPSA 163.98
logS -4.0 logP logD 4.0
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) 678.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.085
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.149 H-HT 0.431 DILI 0.982
AMES 0.323 Rat Oral Acute Toxicity 0.702 FDAMDD 0.912
Skin Sensitization 0.928 Carcinogencity 0.062 Eye Corrosion 0.003
Eye Irritation 0.907 Respiratory Toxicity 0.027 Bioconcentration Factors 1.21
IGC50 6.214 LC50FM LC50DM 6.681
NR-AR 0.024 NR-AR-LBD 0.977 NR-AhR 0.99
NR-Aromatase 0.989 NR-ER 1 NR-ER-LBD 1
NR-PPAR-gamma 0.983 SR-ARE 0.988 SR-ATAD5 0.855
SR-HSE 0.697 SR-MMP 1
Basic Information
Related Chinese Medicinal Materials
BACK