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Basic Information
Structure
ID
TCMI14933
Ingredient name
7-hydroxy-5-methoxy-flavanone
Formula
C16H14O4
PubChem CID
154279
InChIKey
QQQCWVDPMPFUGF-ZDUSSCGKSA-N
IUPAC name
(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Canonical SMILES
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O
Isomeric SMILES
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
270.284
Volume
276.329
Density
0.977
nHA
4
nHD
1
nRot
2
nRing
3
MaxRing
10
nHet
4
Eye Irritation
0.928
fChar
0
nRig
18
Flexibility
0.111
Stereo Centers
1
TPSA
55.76
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)
270.284
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.911
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.046
H-HT
0.344
DILI
0.937
AMES
0.19
Rat Oral Acute Toxicity
0.703
FDAMDD
0.489
Skin Sensitization
0.253
Carcinogencity
0.637
Eye Corrosion
0.022
Eye Irritation
0.928
Respiratory Toxicity
0.935
Bioconcentration Factors
1.13
IGC50
4.878
LC50FM
LC50DM
6.613
NR-AR
0.007
NR-AR-LBD
0.349
NR-AhR
0.936
NR-Aromatase
0.122
NR-ER
0.876
NR-ER-LBD
0.733
NR-PPAR-gamma
0.657
SR-ARE
0.559
SR-ATAD5
0.649
SR-HSE
0.262
SR-MMP
0.849
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10673
HIV Infections
2.1572889964e-02
TCMD05893
Coronary heart disease
5.6347428608e-03
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