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Basic Information
Basic Information
Structure Compound Image
ID TCMI03619
Ingredient name 1,3,8-Trihydroxy-2-methoxyxanthone
Formula C14H10O6
PubChem CID 14756212
InChIKey SLPZRZRPLQECGV-UHFFFAOYSA-N
IUPAC name 1,3,8-trihydroxy-2-methoxyxanthen-9-one
Canonical SMILES COC1=C(C2=C(C=C1O)OC3=CC=CC(=C3C2=O)O)O
Isomeric SMILES COC1=C(C2=C(C=C1O)OC3=CC=CC(=C3C2=O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 274.22 Volume 259.317 Density 1.057
nHA 6 nHD 3 nRot 1
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.966 fChar 0 nRig 17
Flexibility 0.059 Stereo Centers 0 TPSA 100.13
logS -3.0 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) 274.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.587
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.018 H-HT 0.034 DILI 0.946
AMES 0.65 Rat Oral Acute Toxicity 0.087 FDAMDD 0.106
Skin Sensitization 0.895 Carcinogencity 0.086 Eye Corrosion 0.201
Eye Irritation 0.966 Respiratory Toxicity 0.198 Bioconcentration Factors 1.153
IGC50 3.894 LC50FM LC50DM 5.89
NR-AR 0.013 NR-AR-LBD 0.1 NR-AhR 0.953
NR-Aromatase 0.57 NR-ER 0.513 NR-ER-LBD 0.766
NR-PPAR-gamma 0.971 SR-ARE 0.858 SR-ATAD5 0.614
SR-HSE 0.557 SR-MMP 0.903
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD01151 Alcoholic Liver Diseases 1.0133932978e-02
TCMD16872 Nodular glomerulosclerosis 1.0166921879e-03
TCMD18231 Parvovirus B19 (disease) 1.0166921879e-03
TCMD22508 Sturge-Weber Syndrome 1.0166941061e-04
TCMD07158 Ductal Breast Carcinoma 1.0235805868e-02
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