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Basic Information
Structure
ID
TCMI30909
Ingredient name
Parasorboside
Formula
C12H20O8
PubChem CID
3050414
InChIKey
MGRDPWLWGQMMGX-KQSBPNOMSA-N
IUPAC name
(4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
Canonical SMILES
CC1CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES
C[C@H]1C[C@@H](CC(=O)O1)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)
292.28
Volume
266.681
Density
1.095
nHA
8
nHD
4
nRot
3
nRing
2
MaxRing
6
nHet
8
Eye Irritation
0.278
fChar
0
nRig
13
Flexibility
0.231
Stereo Centers
7
TPSA
125.68
logS
0.0
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)
292.28
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
8
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.436
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.053
H-HT
0.219
DILI
0.379
AMES
0.705
Rat Oral Acute Toxicity
0.028
FDAMDD
0.128
Skin Sensitization
0.313
Carcinogencity
0.859
Eye Corrosion
0.013
Eye Irritation
0.278
Respiratory Toxicity
0.234
Bioconcentration Factors
0.396
IGC50
1.64
LC50FM
LC50DM
2.215
NR-AR
0.739
NR-AR-LBD
0.744
NR-AhR
0.003
NR-Aromatase
0.007
NR-ER
0.457
NR-ER-LBD
0.012
NR-PPAR-gamma
0.024
SR-ARE
0.082
SR-ATAD5
0.014
SR-HSE
0.009
SR-MMP
0.027
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09295
Gastritis, atrophic
1.0962296172e-03
TCMD13068
Left Ventricular Hypertrophy
1.1134244946e-03
TCMD15590
Multiple Chronic Conditions
1.6545711951e-02
TCMD06694
Diabetes Mellitus, Insulin-Dependent
1.7759140858e-02
TCMD17714
Ovarian Carcinoma
1.9695116654e-03
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