NPs Basic Information

Name
Triolein
Molecular Formula C57H104O6
IUPAC Name*
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
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-
InChIKey
PHYFQTYBJUILEZ-IUPFWZBJSA-N
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)-
CAS 122-32-7
PubChem CID 5497163
ChEMBL ID CHEMBL4297656
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Glycerolipids
        • Subclass: Triradylcglycerols
          • Direct Parent: Triacylglycerols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 112.09%
Volume Distribution (VD): 5.148 Fu: 0.14%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 3.137 Half-life (T1/2): 0.301

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
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
*Note: the compound similarity was calculated by RDKIT.