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Basic Information
Structure
ID
TCMI12427
Ingredient name
Luteolin
Formula
C15H10O6
PubChem CID
5280445
InChIKey
IQPNAANSBPBGFQ-UHFFFAOYSA-N
IUPAC name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
Isomeric SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
286.239
Volume
273.977
Density
1.044
nHA
6
nHD
4
nRot
1
nRing
3
MaxRing
10
nHet
6
Eye Irritation
0.944
fChar
0
nRig
18
Flexibility
0.056
Stereo Centers
0
TPSA
111.13
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)
286.239
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
6
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.511
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.064
H-HT
0.084
DILI
0.905
AMES
0.536
Rat Oral Acute Toxicity
0.046
FDAMDD
0.741
Skin Sensitization
0.946
Carcinogencity
0.095
Eye Corrosion
0.009
Eye Irritation
0.944
Respiratory Toxicity
0.22
Bioconcentration Factors
1.016
IGC50
4.432
LC50FM
LC50DM
5.302
NR-AR
0.079
NR-AR-LBD
0.169
NR-AhR
0.977
NR-Aromatase
0.908
NR-ER
0.954
NR-ER-LBD
0.996
NR-PPAR-gamma
0.939
SR-ARE
0.884
SR-ATAD5
0.675
SR-HSE
0.888
SR-MMP
0.976
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18126
Parathyroid Adenoma
1.0003529133e-06
TCMD08412
Fallopian Tube Carcinoma
1.0008208666e-08
TCMD09478
Gestational trophoblastic disease
1.0020497599e-13
TCMD21081
Scoliosis
1.0020716084e-03
TCMD07115
Drug Hypersensitivity Syndrome
1.0027104348e-10
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