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Basic Information
Basic Information
Structure Compound Image
ID TCMI03955
Ingredient name 1,8-Dihydroxy-3-methoxy-6-methylxanthone
Formula C15H12O5
PubChem CID 25034673
InChIKey QQWCJIAJCYGAIK-UHFFFAOYSA-N
IUPAC name 1,8-dihydroxy-3-methoxy-6-methylxanthen-9-one
Canonical SMILES CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
Isomeric SMILES CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 272.07 Volume 267.823 Density 1.016
nHA 5 nHD 2 nRot 1
nRing 3 MaxRing 14 nHet 5
Eye Irritation 0.98 fChar 0 nRig 17
Flexibility 0.059 Stereo Centers 0 TPSA 79.9
logS -4.0 logP logD 3.0
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) 272.07 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.666
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.016 H-HT 0.069 DILI 0.923
AMES 0.553 Rat Oral Acute Toxicity 0.098 FDAMDD 0.863
Skin Sensitization 0.881 Carcinogencity 0.032 Eye Corrosion 0.429
Eye Irritation 0.98 Respiratory Toxicity 0.393 Bioconcentration Factors 1.19
IGC50 4.28 LC50FM LC50DM 5.572
NR-AR 0.015 NR-AR-LBD 0.009 NR-AhR 0.96
NR-Aromatase 0.543 NR-ER 0.462 NR-ER-LBD 0.741
NR-PPAR-gamma 0.968 SR-ARE 0.872 SR-ATAD5 0.704
SR-HSE 0.234 SR-MMP 0.833
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08932 Focal Nodular Hyperplasia 1.0843708386e-02
TCMD12393 Invasive aspergillosis 1.2471617827e-03
TCMD00894 Adult Medulloblastoma 1.2860582031e-02
TCMD19395 Primary cholangiocarcinoma of intrahepatic biliary tract 1.3537122979e-02
TCMD01720 Antley-Bixler Syndrome with Disordered Steroidogenesis 1.3757473892e-04
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