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Basic Information
Structure
ID
TCMI28242
Ingredient name
malvidin
Formula
C17H15O7+
PubChem CID
159287
InChIKey
KZMACGJDUUWFCH-UHFFFAOYSA-O
IUPAC name
2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Isomeric SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
348.16
Volume
339.23
Density
1.026
nHA
6
nHD
1
nRot
1
nRing
5
MaxRing
16
nHet
6
Eye Irritation
0.015
fChar
0
nRig
23
Flexibility
0.043
Stereo Centers
8
TPSA
85.36
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)
348.16
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
6
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.569
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.923
H-HT
0.896
DILI
0.102
AMES
0.068
Rat Oral Acute Toxicity
0.959
FDAMDD
0.901
Skin Sensitization
0.504
Carcinogencity
0.171
Eye Corrosion
0.079
Eye Irritation
0.015
Respiratory Toxicity
0.979
Bioconcentration Factors
0.939
IGC50
3.247
LC50FM
LC50DM
7.116
NR-AR
0.564
NR-AR-LBD
0.843
NR-AhR
0.031
NR-Aromatase
0.815
NR-ER
0.187
NR-ER-LBD
0.612
NR-PPAR-gamma
0.951
SR-ARE
0.909
SR-ATAD5
0.869
SR-HSE
0.767
SR-MMP
0.862
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01399
Amyopathic dermatomyositis
1.0018254365e-02
TCMD03317
Bronchiolitis Obliterans
1.0020087795e-03
TCMD13736
Lymphangiectasis, Intestinal
1.0021572183e-03
TCMD22185
Sporadic Parkinson disease
1.0021572183e-03
TCMD12246
Intervertebral Disc Degeneration
1.0029722805e-05
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