Natural Product: ENC001711

NPs Basic Information

Download MOL File
Name
11,14-Eicosadienoic acid, methyl ester
Molecular Formula C21H38O2
IUPAC Name*
methyl (11E,14E)-icosa-11,14-dienoate
SMILES
CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC
InChI
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7+,11-10+
InChIKey
GWJCFAOQCNNFAM-ZDVGBALWSA-N
Synonyms
2463-02-7; 11,14-Eicosadienoic acid, methyl ester; methyl (11E,14E)-icosa-11,14-dienoate; 11,14-EICOSADIENOIC ACID METHYL ESTER; Methyl eicosadienoate(all cis-11,14); cis-11,14-Eicosadienoic acid methyl ester; methyl icosa-11,14-dienoate; SCHEMBL8856554; DTXSID60881251; ZINC4544365; 11,14-Icosadienoic acid methyl ester; 11,14-Eicosadienoic acid-methyl ester; AS-63589; Methyl (11E,14E)-11,14-icosadienoate; (11E,14E)-methyl icosa-11,14-dienoate; Methyl (11E,14E)-11,14-icosadienoate #; (11Z,14Z)-11,14-Icosadienoic acid methyl ester; J-015606
CAS 2463-02-7
PubChem CID 5365566
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: 322.5 ALogp: 8.0
HBD: 0 HBA: 2
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.18

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.875 MDCK Permeability: 0.00002790
Pgp-inhibitor: 0.005 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.046 20% Bioavailability (F20%): 0.893
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.096 Plasma Protein Binding (PPB): 100.11%
Volume Distribution (VD): 3.748 Fu: 0.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.515 CYP1A2-substrate: 0.2
CYP2C19-inhibitor: 0.47 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.349 CYP2C9-substrate: 0.978
CYP2D6-inhibitor: 0.659 CYP2D6-substrate: 0.323
CYP3A4-inhibitor: 0.68 CYP3A4-substrate: 0.059

ADMET: Excretion

Clearance (CL): 3.328 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.316 Human Hepatotoxicity (H-HT): 0.195
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.836
Skin Sensitization: 0.969 Carcinogencity: 0.05
Eye Corrosion: 0.913 Eye Irritation: 0.948
Respiratory Toxicity: 0.779
*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
ENC001714 1.000 D0O1TC 0.633
ENC001605 0.909 D0O1PH 0.610
ENC001688 0.853 D0OR6A 0.564
ENC001435 0.818 D0UE9X 0.557
ENC001687 0.800 D07ILQ 0.432
ENC001583 0.792 D0Z5SM 0.395
ENC001627 0.784 D05ATI 0.395
ENC001845 0.776 D0H2YX 0.367
ENC001645 0.773 D00MLW 0.364
ENC001762 0.750 D09ANG 0.359
*Note: the compound similarity was calculated by RDKIT.