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 TCMI03421
Ingredient name 1,2,6-Trihydroxy-5-methoxy-7-(3-methyl-2-butenyl)xanthone
Formula C19H18O6
PubChem CID 10042990
InChIKey SABIIYLLDNDAHN-UHFFFAOYSA-N
IUPAC name 1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C
Isomeric SMILES CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 342.3 Volume 343.16 Density 0.997
nHA 6 nHD 3 nRot 3
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.884 fChar 0 nRig 18
Flexibility 0.167 Stereo Centers 0 TPSA 100.13
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) 342.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.382
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.725 DILI 0.969
AMES 0.602 Rat Oral Acute Toxicity 0.336 FDAMDD 0.473
Skin Sensitization 0.925 Carcinogencity 0.36 Eye Corrosion 0.004
Eye Irritation 0.884 Respiratory Toxicity 0.17 Bioconcentration Factors 1.593
IGC50 4.283 LC50FM LC50DM 6.238
NR-AR 0.032 NR-AR-LBD 0.122 NR-AhR 0.945
NR-Aromatase 0.865 NR-ER 0.578 NR-ER-LBD 0.796
NR-PPAR-gamma 0.972 SR-ARE 0.868 SR-ATAD5 0.752
SR-HSE 0.84 SR-MMP 0.94
Basic Information
Related Chinese Medicinal Materials
BACK