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Basic Information
Structure
ID
TCMI00388
Ingredient name
Taxifolin
Formula
C15H12O7
PubChem CID
439533
InChIKey
CXQWRCVTCMQVQX-LSDHHAIUSA-N
IUPAC name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Canonical SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Isomeric SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
304.254
Volume
285.403
Density
1.065
nHA
7
nHD
5
nRot
1
nRing
3
MaxRing
10
nHet
7
Eye Irritation
0.929
fChar
0
nRig
18
Flexibility
0.056
Stereo Centers
2
TPSA
127.45
logS
-4.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
304.254
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
7
Yes
Number of Hydrogen Bond Donors (NumHDonors)
5
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.501
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.051
H-HT
0.112
DILI
0.931
AMES
0.712
Rat Oral Acute Toxicity
0.213
FDAMDD
0.054
Skin Sensitization
0.93
Carcinogencity
0.053
Eye Corrosion
0.003
Eye Irritation
0.929
Respiratory Toxicity
0.089
Bioconcentration Factors
0.989
IGC50
4.704
LC50FM
LC50DM
6.653
NR-AR
0.008
NR-AR-LBD
0.174
NR-AhR
0.871
NR-Aromatase
0.051
NR-ER
0.517
NR-ER-LBD
0.108
NR-PPAR-gamma
0.147
SR-ARE
0.2
SR-ATAD5
0.073
SR-HSE
0.797
SR-MMP
0.839
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09783
Gonorrhea
1.0010956347e-03
TCMD16998
Noninfiltrating Intraductal Carcinoma
1.0019232354e-04
TCMD18645
Pharyngeal Diseases
1.0035250448e-03
TCMD15905
Myocardial Stunning
1.0037445424e-03
TCMD00414
Acute Erythroid Leukemia
1.0039902145e-02
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