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Basic Information
Structure
ID
TCMI05969
Ingredient name
Danshenxinkun A
Formula
C18H16O4
PubChem CID
149138
InChIKey
GRGPQNRHXNRJFL-UHFFFAOYSA-N
IUPAC name
1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione
Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Isomeric SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
296.3
Volume
308.284
Density
0.96
nHA
4
nHD
2
nRot
2
nRing
3
MaxRing
14
nHet
4
Eye Irritation
0.718
fChar
0
nRig
18
Flexibility
0.111
Stereo Centers
1
TPSA
74.6
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)
296.3
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.836
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.019
H-HT
0.552
DILI
0.982
AMES
0.627
Rat Oral Acute Toxicity
0.959
FDAMDD
0.074
Skin Sensitization
0.766
Carcinogencity
0.774
Eye Corrosion
0.003
Eye Irritation
0.718
Respiratory Toxicity
0.949
Bioconcentration Factors
0.869
IGC50
4.378
LC50FM
LC50DM
4.29
NR-AR
0.024
NR-AR-LBD
0.07
NR-AhR
0.961
NR-Aromatase
0.733
NR-ER
0.19
NR-ER-LBD
0.013
NR-PPAR-gamma
0.188
SR-ARE
0.848
SR-ATAD5
0.019
SR-HSE
0.101
SR-MMP
0.885
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03764
Cardiomyopathy, Infantile Histiocytoid
1.0166921879e-03
TCMD05131
Coenzyme Q10 Deficiency Disease
1.0166921879e-03
TCMD05903
Coronary Stenosis
1.0411276669e-02
TCMD10304
Hepatitis C, Chronic
1.0411735641e-02
TCMD06898
Digestive System Disorders
1.0586069940e-02
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