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Basic Information
Structure
ID
TCMI21972
Ingredient name
Diffractaic acid
Formula
C20H22O7
PubChem CID
94870
InChIKey
MIJKZXWOOXIEEU-UHFFFAOYSA-N
IUPAC name
4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Canonical SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
Isomeric SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
374.4
Volume
377.803
Density
0.99
nHA
7
nHD
2
nRot
6
nRing
2
MaxRing
6
nHet
7
Eye Irritation
0.673
fChar
0
nRig
14
Flexibility
0.429
Stereo Centers
0
TPSA
102.29
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)
374.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
7
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.609
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.012
H-HT
0.155
DILI
0.914
AMES
0.02
Rat Oral Acute Toxicity
0.868
FDAMDD
0.035
Skin Sensitization
0.195
Carcinogencity
0.032
Eye Corrosion
0.003
Eye Irritation
0.673
Respiratory Toxicity
0.621
Bioconcentration Factors
0.378
IGC50
2.993
LC50FM
LC50DM
5.053
NR-AR
0.125
NR-AR-LBD
0.029
NR-AhR
0.747
NR-Aromatase
0.124
NR-ER
0.598
NR-ER-LBD
0.051
NR-PPAR-gamma
0.134
SR-ARE
0.345
SR-ATAD5
0.03
SR-HSE
0.421
SR-MMP
0.47
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03858
CATARACT 40
1.0049665115e-05
TCMD18696
Phosphoribosylpyrophosphate Synthetase Superactivity
1.0314566067e-07
TCMD19943
Purine-Pyrimidine Metabolic Disorder
1.0491644380e-04
TCMD16821
Niemann-Pick Disease, Type C
1.1446561548e-02
TCMD13403
Lipodystrophy, Familial Partial
1.1832883122e-02
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