NPs Basic Information

Name
Methyl elaidate
Molecular Formula C19H36O2
IUPAC Name*
methyl (E)-octadec-9-enoate
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC
InChI
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+
InChIKey
QYDYPVFESGNLHU-ZHACJKMWSA-N
Synonyms
METHYL ELAIDATE; 1937-62-8; Elaidic acid methyl ester; methyl octadec-9-enoate; 2462-84-2; Methyl trans-9-octadecenoate; (E)-Methyl octadec-9-enoate; 9-Octadecenoic acid, methyl ester; methyl (E)-octadec-9-enoate; 9-Octadecenoic acid, methyl ester, (9E)-; Methyl 9-octadecenoate; Elaidic acid, methyl ester; trans-9-Octadecenoic Acid Methyl Ester; 9-Octadecenoic acid, methyl ester, (E)-; Methyl 9(E)-Octadecenoate; 625736WPN1; methyl-9-octadecenoate; Elaidic acid-methyl ester; Methyl (9E)-9-octadecenoate; Elaidic acid methyl; EINECS 217-712-4; MFCD00066521; methyloctadec-9-enoate; AI3-36449; 18:1n-9 methyl ester; 9-Octadecenoic acid methyl; ELAIDICACIDMETHYLESTER; SCHEMBL37372; SCHEMBL627648; methyl (9E)-octadec-9-enoate; DTXSID9062435; UNII-625736WPN1; DTXSID40883778; CHEBI:177481; trans-9-Octadecenoic methyl ester; BAA93762; CAA46284; ZINC8218511; Methyl elaidate, analytical standard; TRANS-OLEIC ACID METHYL ESTER; AKOS002676449; (E)-octadec-9-enoic acid methyl ester; Octadecenoic acid methyl ester, 9-(E)-; LS-14746; Methyl elaidate, >=99% (capillary GC); 9(E)-OCTADECENOIC ACID METHYL ESTER; CS-0368444; O0226; EN300-83039; D91837; EN300-7420463; A880241; J-012547; Q27891777; 1BC8F548-0D8F-42D0-8028-21FFDDF0626E; trans-9-Octadecenoic acid methyl ester, certified reference material, 10 mg/mL in heptane, ampule of 1 mL
CAS 1937-62-8
PubChem CID 5280590
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid methyl esters

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: 296.5 ALogp: 7.6
HBD: 0 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.204

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.778 MDCK Permeability: 0.00002330
Pgp-inhibitor: 0.016 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.921
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.429 Plasma Protein Binding (PPB): 99.22%
Volume Distribution (VD): 3.858 Fu: 1.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.554 CYP1A2-substrate: 0.203
CYP2C19-inhibitor: 0.453 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.273 CYP2C9-substrate: 0.966
CYP2D6-inhibitor: 0.491 CYP2D6-substrate: 0.141
CYP3A4-inhibitor: 0.55 CYP3A4-substrate: 0.06

ADMET: Excretion

Clearance (CL): 3.469 Half-life (T1/2): 0.485

ADMET: Toxicity

hERG Blockers: 0.248 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.105 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.962 Carcinogencity: 0.049
Eye Corrosion: 0.923 Eye Irritation: 0.954
Respiratory Toxicity: 0.838
*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
ENC001688 1.000 D0O1PH 0.703
ENC001687 0.935 D0O1TC 0.519
ENC001627 0.909 D07ILQ 0.500
ENC001435 0.900 D0OR6A 0.469
ENC001714 0.853 D0Z5SM 0.462
ENC001645 0.850 D05ATI 0.446
ENC001670 0.836 D0UE9X 0.444
ENC001678 0.833 D00FGR 0.392
ENC001699 0.800 D0H2YX 0.388
ENC001555 0.800 D00MLW 0.385
*Note: the compound similarity was calculated by RDKIT.