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Basic Information
Structure
ID
TCMI22932
Ingredient name
Eriodyctiol (flavanone)
Formula
C15H12O6
PubChem CID
373261
InChIKey
SBHXYTNGIZCORC-CYBMUJFWSA-N
IUPAC name
(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Isomeric SMILES
C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
288.25
Volume
276.613
Density
1.041
nHA
6
nHD
4
nRot
1
nRing
3
MaxRing
10
nHet
6
Eye Irritation
0.947
fChar
0
nRig
18
Flexibility
0.056
Stereo Centers
1
TPSA
107.22
logS
-4.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
288.25
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
6
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.599
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.052
H-HT
0.227
DILI
0.953
AMES
0.386
Rat Oral Acute Toxicity
0.708
FDAMDD
0.899
Skin Sensitization
0.946
Carcinogencity
0.57
Eye Corrosion
0.006
Eye Irritation
0.947
Respiratory Toxicity
0.532
Bioconcentration Factors
0.972
IGC50
4.841
LC50FM
LC50DM
6.323
NR-AR
0.009
NR-AR-LBD
0.155
NR-AhR
0.924
NR-Aromatase
0.065
NR-ER
0.791
NR-ER-LBD
0.823
NR-PPAR-gamma
0.631
SR-ARE
0.792
SR-ATAD5
0.184
SR-HSE
0.73
SR-MMP
0.932
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13727
Lyme Disease
1.0009857577e-03
TCMD01781
Aortic Valve Insufficiency
1.0055714884e-04
TCMD22005
Spinal Diseases
1.0061468174e-02
TCMD22440
Stomatitis
1.0063705951e-02
TCMD07625
Endometrial Stromal Sarcoma
1.0071448439e-04
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