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Basic Information
Basic Information
Structure Compound Image
ID TCMI03555
Ingredient name 1,3,5,8-Tetrahydroxyxanthone
Formula C13H8O6
PubChem CID 5281626
InChIKey MPXAWSABMVLIBU-UHFFFAOYSA-N
IUPAC name 1,3,5,8-tetrahydroxyxanthen-9-one
Canonical SMILES C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
Isomeric SMILES C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 260.201 Volume 242.021 Density 1.074
nHA 6 nHD 4 nRot 0
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.953 fChar 0 nRig 17
Flexibility 0 Stereo Centers 0 TPSA 111.13
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) 260.201 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.362
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.118 DILI 0.977
AMES 0.736 Rat Oral Acute Toxicity 0.081 FDAMDD 0.447
Skin Sensitization 0.915 Carcinogencity 0.123 Eye Corrosion 0.48
Eye Irritation 0.953 Respiratory Toxicity 0.15 Bioconcentration Factors 0.98
IGC50 3.959 LC50FM LC50DM 5.267
NR-AR 0.007 NR-AR-LBD 0.062 NR-AhR 0.965
NR-Aromatase 0.756 NR-ER 0.87 NR-ER-LBD 0.971
NR-PPAR-gamma 0.954 SR-ARE 0.818 SR-ATAD5 0.264
SR-HSE 0.434 SR-MMP 0.933
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01303 Alzheimer Disease, Early Onset 2.0284167146e-04
TCMD01386 Amyloidosis 2.0595290934e-04
TCMD19451 Primary malignant neoplasm 2.0762854234e-02
TCMD14214 Malignant Neoplasms 2.0797160394e-02
TCMD20384 Renal fibrosis 2.2207053484e-03
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