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Basic Information
Basic Information
Structure Compound Image
ID TCMI03595
Ingredient name 1,3,6-Trihydroxy-2-methoxyanthraquinone
Formula C15H10O6
PubChem CID 11659239
InChIKey XUHCTZUMZGBPRV-UHFFFAOYSA-N
IUPAC name 1,3,6-trihydroxy-2-methoxyanthracene-9,10-dione
Canonical SMILES COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Isomeric SMILES COC1=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) 286.05 Volume 273.977 Density 1.044
nHA 6 nHD 3 nRot 1
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.928 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) 286.05 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  :  0.627
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.046 DILI 0.91
AMES 0.822 Rat Oral Acute Toxicity 0.078 FDAMDD 0.597
Skin Sensitization 0.299 Carcinogencity 0.407 Eye Corrosion 0.004
Eye Irritation 0.928 Respiratory Toxicity 0.063 Bioconcentration Factors 1.657
IGC50 5.118 LC50FM LC50DM 6.764
NR-AR 0.025 NR-AR-LBD 0.524 NR-AhR 0.985
NR-Aromatase 0.731 NR-ER 0.952 NR-ER-LBD 0.97
NR-PPAR-gamma 0.931 SR-ARE 0.941 SR-ATAD5 0.781
SR-HSE 0.64 SR-MMP 0.989
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01916 Arteriosclerosis Obliterans 1.0117228824e-05
TCMD03032 Bone Diseases 1.0134365868e-02
TCMD14158 Malignant neoplasm of larynx 1.0143679320e-03
TCMD02043 Astrocytoma 1.0150146371e-03
TCMD11263 Hypogonadotropic hypogonadism 1.0156960636e-02
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