Natural Product: ENC000553

NPs Basic Information

Download MOL File
Name
Methyl hexacosanoate
Molecular Formula C27H54O2
IUPAC Name*
methyl hexacosanoate
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
InChIKey
VHUJBYYFFWDLNM-UHFFFAOYSA-N
Synonyms
METHYL HEXACOSANOATE; 5802-82-4; Hexacosanoic acid methyl ester; Hexacosanoic acid, methyl ester; Cerotic acid methyl ester; EINECS 227-355-6; MFCD00042895; SCHEMBL3504339; DTXSID80206745; CHEBI:192288; ZINC85836253; AKOS015903232; Methyl hexacosanoate, analytical standard; AS-57418; Hexacosanoic acid methyl ester (FAME MIX); FT-0751804; Methyl hexacosanoate, >=99% (capillary GC); F3B7AB53-096F-457F-8FC2-5090CC791BBB; Hexacosanoic acid-methyl ester 10 microg/mL in Methyl-tert-butyl ether
CAS 5802-82-4
PubChem CID 22048
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: 410.7 ALogp: 13.3
HBD: 0 HBA: 2
Rotatable Bonds: 25 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 29 QED Weighted: 0.1

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.16 MDCK Permeability: 0.00000503
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.828
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.019 Plasma Protein Binding (PPB): 97.39%
Volume Distribution (VD): 4.122 Fu: 0.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.15
CYP2C19-inhibitor: 0.139 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.97
CYP2D6-inhibitor: 0.146 CYP2D6-substrate: 0.019
CYP3A4-inhibitor: 0.208 CYP3A4-substrate: 0.02

ADMET: Excretion

Clearance (CL): 4.575 Half-life (T1/2): 0.046

ADMET: Toxicity

hERG Blockers: 0.623 Human Hepatotoxicity (H-HT): 0.016
Drug-inuced Liver Injury (DILI): 0.524 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.975 Carcinogencity: 0.026
Eye Corrosion: 0.943 Eye Irritation: 0.901
Respiratory Toxicity: 0.745
*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
ENC000724 0.929 D00AOJ 0.697
ENC000464 0.857 D07ILQ 0.500
ENC000358 0.820 D00STJ 0.489
ENC000434 0.818 D00FGR 0.445
ENC000401 0.791 D0Z5SM 0.408
ENC000474 0.786 D0O1PH 0.389
ENC000433 0.784 D0Z1QC 0.351
ENC001176 0.772 D05ATI 0.351
ENC000435 0.766 D00MLW 0.344
ENC000359 0.764 D01NTX 0.335
*Note: the compound similarity was calculated by RDKIT.