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Name |
Triolein
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Molecular Formula | C57H104O6 | |
IUPAC Name* |
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate
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SMILES |
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
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InChI |
InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
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InChIKey |
PHYFQTYBJUILEZ-IUPFWZBJSA-N
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Synonyms |
Triolein; GLYCERYL TRIOLEATE; Glycerol trioleate; 122-32-7; Glycerol triolein; Oleic triglyceride; Olein; Trioleoylglycerol; Oleic acid triglyceride; Trioleoylglyceride; Glycerin trioleate; Oleyl triglyceride; Raoline; Glyceryl-1,2,3-trioleate; Aldo TO; Emery 2423; Olein, tri-; Emery oleic acid ester 2230; Glycerol, tri(cis-9-octadecenoate); 1,2,3-Propanetriyl trioleate; HSDB 5594; Triglyceride OOO; Edenor NHTi-G; Kaolube 190; sn-Glyceryl trioleate; 1,2,3-Tri(cis-9-octadecenoyl)glycerol; 1,2,3-tri-(9Z-octadecenoyl)-glycerol; Actor LO 1; Kemester 1000; Emerest 2423; 9-Octadecenoic acid (Z)-, 1,2,3-propanetriyl ester; 9-Octadecenoic acid (9Z)-, 1,2,3-propanetriyl ester; Estol 1433; Radia 7363; 1,2,3-tri-oleoyl-glycerol; 1,2,3-Propanetriol tri(9-octandecenoate); CHEBI:53753; TG(18:1(9Z)/18:1(9Z)/18:1(9Z)); 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate; 9-Octadecenoic acid, 1,2,3-propanetriyl ester; O05EC62663; propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate; glycerine trioleate; (9Z)9-Octadecenoic acid 1,2,3-propanetriyl ester; 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate; TG 54:3; EINECS 204-534-7; CCRIS 8687; tri-Olein; UNII-O05EC62663; 9-Octadecenoic-9,10-t2 acid, 1,2,3-propanetriyl ester, (Z,Z,Z)- (9CI); MFCD00137563; triolein C18:1; Triolein, tech grade; GLYCERYLTRIOLEATE; TRIOLEIN [INCI]; TRIOLEIN [MI]; tri(cis-9-octadecenoate); Epitope ID:117714; TRIOLEIN [USP-RS]; TRIOLEIN [WHO-DD]; 1,2,3-propanetriyl ester; EC 204-534-7; Glyceryl trioleate, ~65%; SCHEMBL23730; Glyceryl trioleate, >=99%; 9-Octadecenoic acid (9Z)-, 1,1',1''-(1,2,3-propanetriyl) ester; GLYCERYL TRIOLEATE [II]; CHEMBL4297656; DTXSID3026988; GLYCERYL TRIOLEATE [HSDB]; GLYCERYL TRIOLEATE [VANDF]; GLYCERYL TRIOLEATE [MART.]; GLYCERYL TRIOLEATE [WHO-DD]; HY-N1981; Triolein, [9,10-3H(N)]-; LMGL03010250; s3590; ZINC85545180; AKOS024437536; DB13038; Glyceryl trioleate, >=97.0% (TLC); 1,2,3-tri-(9Z-octadecenoyl)-sn-glycerol; CS-0018302; G0089; Glyceryl trioleate, technical, >=60% (GC); (Z)-1,2,3-propanetriyl ester 9-Octadecenoate; (9Z)-1,2,3-propanetriyl ester 9-Octadecenoate; Glyceryl trioleate, analytical reference material; Q413929; (9Z)-1,2,3-propanetriyl ester 9-Octadecenoic acid; (Z)-1,2,3-propanetriyl ester 9-Octadecenoic acid; (Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester; J-004788; propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]; AC7B54B8-0E34-455F-A1E0-442F3ECD69EA; Triolein, European Pharmacopoeia (EP) Reference Standard; TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]; (9Z)-1,1',1''-(1,2,3-propanetriyl) ester 9-Octadecenoate; (9Z)-1,1',1''-(1,2,3-propanetriyl) ester 9-Octadecenoic acid; 9-octadecenoic acid, 1,2,3-propanetriyl ester, (9Z,9'Z,9''Z)-
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CAS | 122-32-7 | |
PubChem CID | 5497163 | |
ChEMBL ID | CHEMBL4297656 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 885.4 | ALogp: | 22.4 |
HBD: | 0 | HBA: | 6 |
Rotatable Bonds: | 53 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 78.9 | Aromatic Rings: | 0 |
Heavy Atoms: | 63 | QED Weighted: | 0.021 |
Caco-2 Permeability: | -5.284 | MDCK Permeability: | 0.00000274 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.432 | 20% Bioavailability (F20%): | 1 |
30% Bioavailability (F30%): | 1 |
Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 112.09% |
Volume Distribution (VD): | 5.148 | Fu: | 0.14% |
CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.094 |
CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.027 |
CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.991 |
CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.011 |
CYP3A4-inhibitor: | 0.139 | CYP3A4-substrate: | 0.013 |
Clearance (CL): | 3.137 | Half-life (T1/2): | 0.301 |
hERG Blockers: | 0.356 | Human Hepatotoxicity (H-HT): | 0.044 |
Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.038 |
Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.044 |
Skin Sensitization: | 0.996 | Carcinogencity: | 0.028 |
Eye Corrosion: | 0.17 | Eye Irritation: | 0.445 |
Respiratory Toxicity: | 0.289 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000384 | ![]() |
0.731 | D0Z1QC | ![]() |
0.483 | ||
ENC001842 | ![]() |
0.579 | D00MLW | ![]() |
0.459 | ||
ENC002399 | ![]() |
0.569 | D01NTX | ![]() |
0.407 | ||
ENC001851 | ![]() |
0.550 | D00AOJ | ![]() |
0.330 | ||
ENC001705 | ![]() |
0.521 | D06KDP | ![]() |
0.322 | ||
ENC002821 | ![]() |
0.488 | D00STJ | ![]() |
0.286 | ||
ENC00491113 | ![]() |
0.481 | D0O1PH | ![]() |
0.277 | ||
ENC000559 | ![]() |
0.469 | D0O1TC | ![]() |
0.255 | ||
ENC000541 | ![]() |
0.468 | D0G7WY | ![]() |
0.253 | ||
ENC000438 | ![]() |
0.467 | D0T9TJ | ![]() |
0.249 |