IMPPAT Phytochemical information: 
Tristearin
Tristearin
Summary

SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI: InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKey: DCXXMTOCNZCJGO-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCC))))))))))))))))))))COC=O)CCCCCCCCCCCCCCCCC
Functional groups: COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Glycerolipids
ClassyFire Subclass: Triradylcglycerols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Glycerolipids
NP Classifier Class: Triacylglycerols
Synonymous chemical names:
triacyl glycerol, glyceryl tristearate, triacylglycerol, tristearin, stearin
External chemical identifiers:
CID:CID_11146; ChEBI:CHEBI:45956; ZINC:ZINC000085545202; FDASRS:P6OCJ2551R; SureChEMBL:SCHEMBL9507; MolPort-003-938-618
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tristearin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 891.5
Log P RDKit 18.77
Topological polar surface area (Å2) RDKit 78.9
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 57
Number of heavy atoms RDKit 63
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 54
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 56
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
Tristearin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0343833
Tristearin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 6.15
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Tristearin
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000244289LIPE707
ENSP00000292907COX7A1794
ENSP00000228027DGAT2815
ENSP00000246554COX6B1794
ENSP00000247655COX7C794
ENSP00000253452COX4I1794
ENSP00000258424COX5B794
ENSP00000265276GPAM785
ENSP00000287490COX6A2794
ENSP00000297564COX6C794
ENSP00000300055PLIN1856
ENSP00000354499MT-CO1794
ENSP00000417656COX7B741
ENSP00000365243COX4I2701
ENSP00000301286PLIN4718
ENSP00000309757LPL952
ENSP00000317780COX5A794
ENSP00000320672COX6B2704
ENSP00000354982MT-CO3794
ENSP00000332258DGAT1734
ENSP00000337701PNPLA2705
ENSP00000354876MT-CO2794
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.