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Basic Information
Structure
ID
TCMI35982
Ingredient name
1,3,5-Trihydroxyxanthone
Formula
C13H8O5
PubChem CID
5281663
InChIKey
XESIWQIMUSNPRO-UHFFFAOYSA-N
IUPAC name
1,3,5-trihydroxyxanthen-9-one
Canonical SMILES
C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
Isomeric SMILES
C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
244.2
Volume
233.231
Density
1.046
nHA
5
nHD
3
nRot
0
nRing
3
MaxRing
14
nHet
5
Eye Irritation
0.953
fChar
0
nRig
17
Flexibility
0
Stereo Centers
0
TPSA
90.9
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
244.2
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.526
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.005
H-HT
0.176
DILI
0.971
AMES
0.753
Rat Oral Acute Toxicity
0.176
FDAMDD
0.664
Skin Sensitization
0.905
Carcinogencity
0.287
Eye Corrosion
0.269
Eye Irritation
0.953
Respiratory Toxicity
0.296
Bioconcentration Factors
1.008
IGC50
4.084
LC50FM
LC50DM
5.096
NR-AR
0.009
NR-AR-LBD
0.051
NR-AhR
0.961
NR-Aromatase
0.85
NR-ER
0.855
NR-ER-LBD
0.962
NR-PPAR-gamma
0.948
SR-ARE
0.862
SR-ATAD5
0.349
SR-HSE
0.713
SR-MMP
0.94
Related Targets
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Related Diseases
ID
Disease
P_value
TCMD08827
Fibromyalgia
1.0536810691e-02
TCMD07637
Endometrioma
1.1287712685e-03
TCMD18726
pick disease of brain
1.1369333985e-03
TCMD05021
Classical Hodgkin's Lymphoma
1.1451243711e-03
TCMD14590
Melanocytic nevus
1.2201400473e-03
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