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 TCMI27482
Ingredient name Licochalcone B
Formula C16H14O5
PubChem CID 5318999
InChIKey DRDRYGIIYOPBBZ-XBXARRHUSA-N
IUPAC name (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O
Isomeric SMILES COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC=C(C=C2)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 286.08 Volume 291.039 Density 0.983
nHA 5 nHD 3 nRot 4
nRing 2 MaxRing 6 nHet 5
Eye Irritation 0.958 fChar 0 nRig 14
Flexibility 0.286 Stereo Centers 0 TPSA 86.99
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) 286.08 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.457
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.166 H-HT 0.022 DILI 0.545
AMES 0.383 Rat Oral Acute Toxicity 0.783 FDAMDD 0.033
Skin Sensitization 0.931 Carcinogencity 0.812 Eye Corrosion 0.025
Eye Irritation 0.958 Respiratory Toxicity 0.129 Bioconcentration Factors 1.27
IGC50 4.734 LC50FM LC50DM 6.128
NR-AR 0.009 NR-AR-LBD 0.931 NR-AhR 0.968
NR-Aromatase 0.867 NR-ER 0.925 NR-ER-LBD 0.954
NR-PPAR-gamma 0.98 SR-ARE 0.96 SR-ATAD5 0.967
SR-HSE 0.963 SR-MMP 0.968
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18910 Pleural Tuberculosis 1.0045808115e-03
TCMD22705 Sweet Syndrome 1.0045808115e-03
TCMD17141 Occipital Horn Syndrome 1.0067551429e-02
TCMD07572 Endocardial Fibroelastosis 1.0070139035e-02
TCMD08763 Fetal Hypoxia 1.0077454375e-06
  • «
  • 1
  • 2
  • 3
  • 4
  • …
  • 588
  • »
BACK