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Basic Information
Basic Information
Structure Compound Image
ID TCMI03568
Ingredient name 1,3,5-Trihydroxy-2-methyl-6-methoxyanthraquinone
Formula C16H12O6
PubChem CID 127173
InChIKey MLKLZFRZXUMLOU-UHFFFAOYSA-N
IUPAC name 1,3,5-trihydroxy-6-methoxy-2-methylanthracene-9,10-dione
Canonical SMILES CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O
Isomeric SMILES CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)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 1
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.942 fChar 0 nRig 18
Flexibility 0.056 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) 1 Yes
Quantitative estimation of drug-likeness  :  0.634
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.055 DILI 0.941
AMES 0.852 Rat Oral Acute Toxicity 0.09 FDAMDD 0.858
Skin Sensitization 0.693 Carcinogencity 0.704 Eye Corrosion 0.003
Eye Irritation 0.942 Respiratory Toxicity 0.073 Bioconcentration Factors 1.634
IGC50 5.24 LC50FM LC50DM 7.062
NR-AR 0.009 NR-AR-LBD 0.251 NR-AhR 0.977
NR-Aromatase 0.782 NR-ER 0.876 NR-ER-LBD 0.911
NR-PPAR-gamma 0.947 SR-ARE 0.934 SR-ATAD5 0.827
SR-HSE 0.695 SR-MMP 0.985
Basic Information
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