Natural Product: ENC000497

NPs Basic Information

Download MOL File
Name
Methyl nonadecanoate
Molecular Formula C20H40O2
IUPAC Name*
methyl nonadecanoate
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3
InChIKey
BDXAHSJUDUZLDU-UHFFFAOYSA-N
Synonyms
METHYL NONADECANOATE; 1731-94-8; Methyl nonadecan-1-oate; Nonadecanoic acid methyl ester; Nonadecanoic acid, methyl ester; methylnonadecanoate; n-Nonadecanoic acid methyl ester; Nonadecanoic acid-methyl ester; 67FQ8VV2L3; UNII-67FQ8VV2L3; EINECS 217-056-9; MFCD00009011; Nonadecanoic acid methyl; AI3-36454; Nonadecanoic acid,methyl ester; SCHEMBL109331; CHEBI:87758; DTXSID40169524; BAA73194; Methyl nonadecanoate, >=98% (GC); s5833; ZINC86046710; AKOS015903908; CS-W004262; HY-W004262; Methyl nonadecanoate, analytical standard; DB-043929; FT-0633802; N0460; H10860; Methyl nonadecanoate, puriss., >=98.5% (GC); J-010888; Q27159902; A25CCD7A-EA11-4124-B88C-A168A5582F47
CAS 1731-94-8
PubChem CID 15610
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: 312.5 ALogp: 9.5
HBD: 0 HBA: 2
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.219

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.91 MDCK Permeability: 0.00001260
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.965
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.145 Plasma Protein Binding (PPB): 97.23%
Volume Distribution (VD): 2.917 Fu: 1.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.233 CYP1A2-substrate: 0.189
CYP2C19-inhibitor: 0.337 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.12 CYP2C9-substrate: 0.952
CYP2D6-inhibitor: 0.235 CYP2D6-substrate: 0.046
CYP3A4-inhibitor: 0.313 CYP3A4-substrate: 0.045

ADMET: Excretion

Clearance (CL): 4.701 Half-life (T1/2): 0.171

ADMET: Toxicity

hERG Blockers: 0.331 Human Hepatotoxicity (H-HT): 0.024
Drug-inuced Liver Injury (DILI): 0.401 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.962 Carcinogencity: 0.046
Eye Corrosion: 0.95 Eye Irritation: 0.958
Respiratory Toxicity: 0.899
*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
ENC000474 0.955 D07ILQ 0.640
ENC000280 0.952 D00AOJ 0.625
ENC000496 0.905 D00FGR 0.551
ENC000464 0.875 D0Z5SM 0.519
ENC000271 0.857 D0O1PH 0.483
ENC000258 0.826 D00STJ 0.451
ENC000560 0.810 D05ATI 0.447
ENC000724 0.808 D00MLW 0.413
ENC000575 0.783 D0T9TJ 0.388
ENC001181 0.778 D0P1RL 0.354
*Note: the compound similarity was calculated by RDKIT.