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 TCMI12960
Ingredient name 5-O-Methylnaringenin
Formula C16H14O5
PubChem CID 182315
InChIKey CWZLMWSCLBFCBY-UHFFFAOYSA-N
IUPAC name (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
Canonical SMILES COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)O
Isomeric SMILES COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 286.08 Volume 285.119 Density 1.003
nHA 5 nHD 2 nRot 2
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.926 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 1 TPSA 75.99
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) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.887
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.04 H-HT 0.274 DILI 0.934
AMES 0.134 Rat Oral Acute Toxicity 0.786 FDAMDD 0.28
Skin Sensitization 0.626 Carcinogencity 0.689 Eye Corrosion 0.013
Eye Irritation 0.926 Respiratory Toxicity 0.905 Bioconcentration Factors 1.039
IGC50 5.041 LC50FM LC50DM 6.726
NR-AR 0.008 NR-AR-LBD 0.535 NR-AhR 0.943
NR-Aromatase 0.223 NR-ER 0.953 NR-ER-LBD 0.943
NR-PPAR-gamma 0.713 SR-ARE 0.855 SR-ATAD5 0.735
SR-HSE 0.503 SR-MMP 0.942
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04320 Chemically-Induced Disorders 1.0002094198e-03
TCMD14762 Mesothelioma 1.0054702309e-04
TCMD09868 Granulosa Cell Tumor of the Ovary 1.0082251830e-04
TCMD08340 Eye Injuries 1.0142541764e-05
TCMD03600 Carcinoma, Ductal, Breast 1.0150974027e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 434
  • »
BACK