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 TCMI16473
Ingredient name Catharticin
Formula C15H10O6
PubChem CID 5748627
InChIKey OWKHJRBCPBBUGG-UHFFFAOYSA-N
IUPAC name 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Canonical SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O)O)O)O)C)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 286.05 Volume 273.977 Density 1.044
nHA 6 nHD 4 nRot 0
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.938 fChar 0 nRig 18
Flexibility 0 Stereo Centers 0 TPSA 115.06
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) 286.05 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.466
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.051 DILI 0.963
AMES 0.826 Rat Oral Acute Toxicity 0.065 FDAMDD 0.84
Skin Sensitization 0.907 Carcinogencity 0.317 Eye Corrosion 0.004
Eye Irritation 0.938 Respiratory Toxicity 0.057 Bioconcentration Factors 1.538
IGC50 5.021 LC50FM LC50DM 6.488
NR-AR 0.008 NR-AR-LBD 0.145 NR-AhR 0.974
NR-Aromatase 0.162 NR-ER 0.879 NR-ER-LBD 0.945
NR-PPAR-gamma 0.971 SR-ARE 0.908 SR-ATAD5 0.589
SR-HSE 0.759 SR-MMP 0.985
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03598 Carcinoma, Basal Cell 1.0009770181e-04
TCMD17632 Osteoporotic Fractures 1.0073646042e-03
TCMD22217 Squamous cell carcinoma of tongue 1.0073646042e-03
TCMD13478 Liver Cirrhosis, Alcoholic 1.0116683567e-02
TCMD14248 Malignant Squamous Cell Neoplasm 1.0136404664e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 286
  • »
BACK