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 TCMI03596
Ingredient name 1,3,6-Trihydroxy-2-methoxymethylanthraquinone
Formula C16H12O6
PubChem CID 10935460
InChIKey UTXDNFSXFFFWGI-UHFFFAOYSA-N
IUPAC name 1,3,6-trihydroxy-2-(methoxymethyl)anthracene-9,10-dione
Canonical SMILES COCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Isomeric SMILES COCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 300.266 Volume 291.273 Density 1.03
nHA 6 nHD 3 nRot 2
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.671 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 0 TPSA 104.06
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) 300.266 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.666
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.057 DILI 0.904
AMES 0.887 Rat Oral Acute Toxicity 0.086 FDAMDD 0.538
Skin Sensitization 0.471 Carcinogencity 0.662 Eye Corrosion 0.003
Eye Irritation 0.671 Respiratory Toxicity 0.048 Bioconcentration Factors 1.617
IGC50 5.257 LC50FM LC50DM 6.87
NR-AR 0.015 NR-AR-LBD 0.527 NR-AhR 0.955
NR-Aromatase 0.829 NR-ER 0.966 NR-ER-LBD 0.969
NR-PPAR-gamma 0.94 SR-ARE 0.941 SR-ATAD5 0.481
SR-HSE 0.481 SR-MMP 0.992
Basic Information
Related Chinese Medicinal Materials
BACK