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Basic Information
Structure
ID
TCMI09720
Ingredient name
3,7-Dimethyl-5,3',4'-trihydroxyflavone
Formula
C17H14O5
PubChem CID
154574158
InChIKey
UJNMGYNEIILMJM-UHFFFAOYSA-N
IUPAC name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethylchromen-4-one
Canonical SMILES
CC1=CC(=C2C(=C1)OC(=C(C2=O)C)C3=CC(=C(C=C3)O)O)O
Isomeric SMILES
CC1=CC(=C2C(=C1)OC(=C(C2=O)C)C3=CC(=C(C=C3)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
298.294
Volume
299.778
Density
0.994
nHA
5
nHD
3
nRot
1
nRing
3
MaxRing
10
nHet
5
Eye Irritation
0.951
fChar
0
nRig
18
Flexibility
0.056
Stereo Centers
0
TPSA
90.9
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)
298.294
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.6
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.128
DILI
0.966
AMES
0.718
Rat Oral Acute Toxicity
0.179
FDAMDD
0.901
Skin Sensitization
0.914
Carcinogencity
0.2
Eye Corrosion
0.077
Eye Irritation
0.951
Respiratory Toxicity
0.168
Bioconcentration Factors
1.436
IGC50
5.043
LC50FM
LC50DM
5.687
NR-AR
0.019
NR-AR-LBD
0.029
NR-AhR
0.963
NR-Aromatase
0.913
NR-ER
0.818
NR-ER-LBD
0.903
NR-PPAR-gamma
0.965
SR-ARE
0.858
SR-ATAD5
0.739
SR-HSE
0.711
SR-MMP
0.954
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11087
Hypersensitivity, Immediate
1.0002468908e-07
TCMD22441
Stomatitis, Aphthous
1.0007215296e-13
TCMD01133
Alcohol Withdrawal Delirium
1.0012463497e-23
TCMD16737
Neuropathy, Painful
1.0013153988e-10
TCMD08650
Fasciculation
1.0013403703e-04
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