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Basic Information
Structure
ID
TCMI18516
Ingredient name
Buchanaxanthone
Formula
C14H10O5
PubChem CID
5481840
InChIKey
VTZRTHPAURPVRE-UHFFFAOYSA-N
IUPAC name
1,6-dihydroxy-5-methoxyxanthen-9-one
Canonical SMILES
COC1=C(C=CC2=C1OC3=CC=CC(=C3C2=O)O)O
Isomeric SMILES
COC1=C(C=CC2=C1OC3=CC=CC(=C3C2=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
258.05
Volume
250.527
Density
1.03
nHA
5
nHD
2
nRot
1
nRing
3
MaxRing
14
nHet
5
Eye Irritation
0.932
fChar
0
nRig
17
Flexibility
0.059
Stereo Centers
0
TPSA
79.9
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
258.05
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.655
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.149
DILI
0.967
AMES
0.764
Rat Oral Acute Toxicity
0.337
FDAMDD
0.11
Skin Sensitization
0.854
Carcinogencity
0.868
Eye Corrosion
0.058
Eye Irritation
0.932
Respiratory Toxicity
0.347
Bioconcentration Factors
1.342
IGC50
4.105
LC50FM
LC50DM
5.48
NR-AR
0.027
NR-AR-LBD
0.029
NR-AhR
0.949
NR-Aromatase
0.855
NR-ER
0.428
NR-ER-LBD
0.83
NR-PPAR-gamma
0.955
SR-ARE
0.854
SR-ATAD5
0.63
SR-HSE
0.629
SR-MMP
0.878
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08670
Fatty Liver
1.0000841275e-07
TCMD13674
Lung Diseases, Obstructive
1.0027226414e-04
TCMD02092
Atherosclerosis
1.0027469867e-18
TCMD03004
Blood Protein Disease
1.0032143011e-04
TCMD03824
Cartilaginous exostosis
1.0032143011e-04
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