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Basic Information
Structure
ID
TCMI29094
Ingredient name
Monoricinolein
Formula
C21H40O5
PubChem CID
5319880
InChIKey
HDIFHQMREAYYJW-XFXZXTDPSA-N
IUPAC name
2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate
Canonical SMILES
CCCCCCC(CC=CCCCCCCCC(=O)OCC(CO)O)O
Isomeric SMILES
CCCCCCC(C/C=C\CCCCCCCC(=O)OCC(CO)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
372.5
Volume
410.45
Density
0.907
nHA
5
nHD
3
nRot
19
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.029
fChar
0
nRig
2
Flexibility
9.5
Stereo Centers
2
TPSA
86.99
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
372.5
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
19
Yes
Quantitative estimation of drug-likeness
:
0.193
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.183
H-HT
0.091
DILI
0.008
AMES
0.031
Rat Oral Acute Toxicity
0.009
FDAMDD
0.154
Skin Sensitization
0.948
Carcinogencity
0.129
Eye Corrosion
0.003
Eye Irritation
0.029
Respiratory Toxicity
0.101
Bioconcentration Factors
0.759
IGC50
5.046
LC50FM
LC50DM
4.2
NR-AR
0.04
NR-AR-LBD
0.002
NR-AhR
0.003
NR-Aromatase
0.654
NR-ER
0.098
NR-ER-LBD
0.005
NR-PPAR-gamma
0.923
SR-ARE
0.128
SR-ATAD5
0.004
SR-HSE
0.766
SR-MMP
0.366
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06736
Diabetic Cardiomyopathies
1.0370887185e-02
TCMD06680
Diabetes
1.0492743156e-04
TCMD20384
Renal fibrosis
1.0509098872e-02
TCMD03943
Celiac Disease
1.2123377603e-02
TCMD17614
Osteopenia
1.2422922262e-03
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