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Basic Information
Structure
ID
TCMI06746
Ingredient name
2,3,4,7-Tetramethoxyphenanthrene
Formula
C18H18O4
PubChem CID
11437978
InChIKey
SZWNNHPMXYWRRE-UHFFFAOYSA-N
IUPAC name
2,3,4,7-tetramethoxyphenanthrene
Canonical SMILES
COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC
Isomeric SMILES
COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
298.12
Volume
310.921
Density
0.959
nHA
4
nHD
0
nRot
4
nRing
3
MaxRing
14
nHet
4
Eye Irritation
0.856
fChar
0
nRig
16
Flexibility
0.25
Stereo Centers
0
TPSA
36.92
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
298.12
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.682
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.351
H-HT
0.087
DILI
0.915
AMES
0.639
Rat Oral Acute Toxicity
0.112
FDAMDD
0.265
Skin Sensitization
0.945
Carcinogencity
0.383
Eye Corrosion
0.021
Eye Irritation
0.856
Respiratory Toxicity
0.249
Bioconcentration Factors
2.828
IGC50
4.41
LC50FM
LC50DM
6.605
NR-AR
0.049
NR-AR-LBD
0.039
NR-AhR
0.946
NR-Aromatase
0.641
NR-ER
0.071
NR-ER-LBD
0.257
NR-PPAR-gamma
0.362
SR-ARE
0.854
SR-ATAD5
0.782
SR-HSE
0.505
SR-MMP
0.791
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07917
Epilepsy, Temporal Lobe
1.0010824234e-06
TCMD15762
Musculoskeletal Abnormalities
1.0020304385e-03
TCMD02781
Beta-Thalassemia
1.0024911179e-03
TCMD06997
Disorders of Environmental Origin
1.0031898430e-02
TCMD11138
Hypertrichosis
1.0031898430e-02
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