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 TCMI01376
Ingredient name (2E,4E)-1,5-bis(3,4-dihydroxyphenyl)penta-2,4-dien-1-one
Formula C17H14O5
PubChem CID 72204962
InChIKey NVPPROAXCFFPNZ-ZPUQHVIOSA-N
IUPAC name (2E,4E)-1,5-bis(3,4-dihydroxyphenyl)penta-2,4-dien-1-one
Canonical SMILES C1=CC(=C(C=C1C=CC=CC(=O)C2=CC(=C(C=C2)O)O)O)O
Isomeric SMILES C1=CC(=C(C=C1/C=C/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 298.294 Volume 305.698 Density 0.975
nHA 5 nHD 4 nRot 4
nRing 2 MaxRing 6 nHet 5
Eye Irritation 0.977 fChar 0 nRig 15
Flexibility 0.267 Stereo Centers 0 TPSA 97.99
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) 298.294 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.301
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.029 H-HT 0.068 DILI 0.673
AMES 0.769 Rat Oral Acute Toxicity 0.33 FDAMDD 0.186
Skin Sensitization 0.954 Carcinogencity 0.743 Eye Corrosion 0.071
Eye Irritation 0.977 Respiratory Toxicity 0.074 Bioconcentration Factors 1.339
IGC50 5.098 LC50FM LC50DM 5.54
NR-AR 0.465 NR-AR-LBD 0.747 NR-AhR 0.977
NR-Aromatase 0.875 NR-ER 0.966 NR-ER-LBD 0.961
NR-PPAR-gamma 0.733 SR-ARE 0.955 SR-ATAD5 0.933
SR-HSE 0.911 SR-MMP 0.979
Basic Information
Related Chinese Medicinal Materials
BACK