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Basic Information
Structure
ID
TCMI33053
Ingredient name
Salicylic acid beta-D-glucoside
Formula
C13H16O8
PubChem CID
7099940
InChIKey
TZPBMNKOLMSJPF-BZNQNGANSA-N
IUPAC name
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Canonical SMILES
C1=CC=C(C(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
300.263
Volume
276.067
Density
1.087
nHA
8
nHD
5
nRot
4
nRing
2
MaxRing
6
nHet
8
Eye Irritation
0.227
fChar
0
nRig
13
Flexibility
0.308
Stereo Centers
5
TPSA
136.68
logS
-1.0
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)
300.263
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
8
Yes
Number of Hydrogen Bond Donors (NumHDonors)
5
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.456
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.2
H-HT
0.167
DILI
0.895
AMES
0.049
Rat Oral Acute Toxicity
0.026
FDAMDD
0.001
Skin Sensitization
0.116
Carcinogencity
0.031
Eye Corrosion
0.003
Eye Irritation
0.227
Respiratory Toxicity
0.032
Bioconcentration Factors
0.31
IGC50
1.968
LC50FM
LC50DM
2.097
NR-AR
0.551
NR-AR-LBD
0.326
NR-AhR
0.016
NR-Aromatase
0.005
NR-ER
0.332
NR-ER-LBD
0.011
NR-PPAR-gamma
0.004
SR-ARE
0.024
SR-ATAD5
0.01
SR-HSE
0.006
SR-MMP
0.015
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13801
Lymphoma
1.0009250647e-14
TCMD03931
Cecal Disease
1.0025997084e-08
TCMD02459
Bacterial Infections
1.0028518112e-17
TCMD23052
Thrombocytosis
1.0036082749e-07
TCMD08128
Escherichia coli Infections
1.0045980621e-06
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