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Basic Information
Structure
ID
TCMI00091
Ingredient name
3,3',4',5,7-Pentahydroxyflavanone
Formula
C15H12O7
PubChem CID
471
InChIKey
CXQWRCVTCMQVQX-UHFFFAOYSA-N
IUPAC name
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=C1C2C(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
0.882
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
0.04
H-HT
0.062
DILI
0.935
AMES
0.628
Rat Oral Acute Toxicity
0.135
FDAMDD
0.034
Skin Sensitization
0.921
Carcinogencity
0.086
Eye Corrosion
0.003
Eye Irritation
0.882
Respiratory Toxicity
0.057
Bioconcentration Factors
0.902
IGC50
4.533
LC50FM
LC50DM
5.728
NR-AR
0.006
NR-AR-LBD
0.278
NR-AhR
0.902
NR-Aromatase
0.104
NR-ER
0.348
NR-ER-LBD
0.816
NR-PPAR-gamma
0.773
SR-ARE
0.5
SR-ATAD5
0.133
SR-HSE
0.823
SR-MMP
0.873
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13324
Lichen planus follicularis
1.0021784184e-02
TCMD00663
Adenocarcinoma of the prostate metastatic
1.0049665115e-05
TCMD02508
Barbiturate Abuse
1.0049665115e-05
TCMD12873
lacrimal apparatus diseases
1.0114200474e-03
TCMD03468
Cancer cachexia
1.0130484656e-03
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