Natural Product: ENC001605

NPs Basic Information

Download MOL File
Name
Methyl linoleate
Molecular Formula C19H34O2
IUPAC Name*
methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
InChI
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
InChIKey
WTTJVINHCBCLGX-NQLNTKRDSA-N
Synonyms
METHYL LINOLEATE; 112-63-0; Linoleic acid methyl ester; methyl (9Z,12Z)-octadeca-9,12-dienoate; Methyl lineoleate; Linoleic acid, methyl ester; Methyl 9-cis,12-cis-octadecadienoate; Methyl octadecadienoate; Methyl linoleate, native; Methyl cis,cis-9,12-octadecadienoate; Linoleic acid,methyl ester; 9,12-Octadecadienoic acid (Z,Z)-, methyl ester; (9Z,12Z)-Methyl octadeca-9,12-dienoate; 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester; 68605-14-1; linoleic acid-methyl ester; cis-Linoleic acid methyl ester; CHEBI:69080; Methyl (Z,Z)-9,12-octadecadienoate; 24N6726DE5; DSSTox_CID_843; (Z,Z)-9,12-octadecadienoic acid methyl ester; cis-9,cis-12-Octadecadienoic acid methyl ester; DSSTox_RID_75822; 9,12-Octadecadienoic acid, methyl ester, (Z,Z); cis-9,cis-12-Octadecadienoic acid, methyl ester; DSSTox_GSID_20843; 9,12-Octadecadienoic acid, methyl ester; Methyl octadeca-9,12-dienoate; CAS-112-63-0; methyl (9E,12Z)-octadeca-9,12-dienoate; EINECS 203-993-0; NSC 93981; Methyl linolate; AI3-03520; UNII-24N6726DE5; MFCD00009534; Natural methyl linoleate; Telfairic Acid methyl ester; SCHEMBL56345; (9Z,12Z)-9,12-Octadecadienoic acid methyl ester; 9,12-Octadecadienoic acid, methyl ester, (Z,Z)-; METHYL LINOLEATE [MI]; RADIA 7062; METHYL LINOLEATE [INCI]; CHEMBL3183866; DTXSID7020843; METHYL LINOLEATE [USP-RS]; Methyl linoleate, >=99% (GC); Methyl (Z,Z)-9,12-octadienoate; HY-N1481; ZINC4501378; Linoleic acid, methyl ester (8CI); Tox21_201403; Tox21_302917; Methyl linoleate, analytical standard; NSC-93981; s5759; AKOS025310767; METHYL OCTADEC-9,12-DIENOATE; Methyl cis,cis-9, 12-octadecadienoate; 1-O-methyl-(9Z,12Z)-octadecadienoate; METHYL CIS-9,CIS-12 LINOLEATE; s12107; NCGC00164324-01; NCGC00164324-02; NCGC00256520-01; NCGC00258954-01; (9Z,12Z)methyl octadeca-9,12-dienoate; AC-33782; AS-63648; (9Z,12Z)-Methyloctadeca-9,12-dienoate; Methyl (9Z,12Z)-9,12-octadecadienoate; FEMA NO. 3411, METHYL LINOLEATE-; (9Z,12Z)-Octadecadienoic acid methyl ester; CS-0017021; L0078; Methyl (9Z,12Z)-9,12-octadecadienoate #; METHYL CIS-9,CIS-12-OCTADECADIENOATE; Methyl ester(Z,Z)-9,12-Octadecadienoic acid; cis,cis-octadeca-9,12-dienoic acid methyl ester; Octadecadienoic acid methyl ester, 9,12-(Z,Z)-; (9Z,12Z)-octadeca-9,12-dienoic acid methyl ester; J-002803; Q27137420; B7102443-24B7-4351-A24E-6617B1268CA6; Methyl linoleate, United States Pharmacopeia (USP) Reference Standard
CAS 112-63-0
PubChem CID 5284421
ChEMBL ID CHEMBL3183866
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Lineolic acids and deriva
          • Direct Parent: Lineolic acids and deriva

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: 294.5 ALogp: 6.9
HBD: 0 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.222

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.858 MDCK Permeability: 0.00004790
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.059 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.908 Plasma Protein Binding (PPB): 97.88%
Volume Distribution (VD): 2.86 Fu: 1.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.648 CYP1A2-substrate: 0.621
CYP2C19-inhibitor: 0.518 CYP2C19-substrate: 0.182
CYP2C9-inhibitor: 0.423 CYP2C9-substrate: 0.951
CYP2D6-inhibitor: 0.603 CYP2D6-substrate: 0.87
CYP3A4-inhibitor: 0.803 CYP3A4-substrate: 0.121

ADMET: Excretion

Clearance (CL): 5.396 Half-life (T1/2): 0.913

ADMET: Toxicity

hERG Blockers: 0.167 Human Hepatotoxicity (H-HT): 0.176
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.225
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.117
Skin Sensitization: 0.961 Carcinogencity: 0.352
Eye Corrosion: 0.426 Eye Irritation: 0.474
Respiratory Toxicity: 0.775
*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
ENC001660 1.000 D0O1TC 0.685
ENC001711 0.909 D0UE9X 0.603
ENC001714 0.909 D0OR6A 0.602
ENC001645 0.850 D0O1PH 0.537
ENC001435 0.839 D0H2YX 0.388
ENC001583 0.836 D09ANG 0.381
ENC001535 0.800 D0G2MW 0.372
ENC001584 0.800 D07ILQ 0.364
ENC001920 0.800 D09SRR 0.364
ENC002254 0.791 D05ATI 0.354
*Note: the compound similarity was calculated by RDKIT.