Natural Product: ENC000741

NPs Basic Information

Download MOL File
Name
Tetradecyl ether
Molecular Formula C28H58O
IUPAC Name*
1-tetradecoxytetradecane
SMILES
CCCCCCCCCCCCCCOCCCCCCCCCCCCCC
InChI
InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey
HANWHVWXFQSQGJ-UHFFFAOYSA-N
Synonyms
Tetradecyl ether; 5412-98-6; Dimyristyl Ether; Ditetradecyl ether; n-tetradecyl ether; Myristyl Ether; 1-tetradecoxytetradecane; 1-(tetradecyloxy)tetradecane; Tetradecane, 1,1'-oxybis-; Y1W1K092JA; NSC-6360; NSC-78491; tetradecylether; UNII-Y1W1K092JA; EINECS 226-499-7; Tetradecylether; 97%; COSMACOL ETHER 14; SCHEMBL43244; BIS(TETRADECYL) ETHER; DIMYRISTYL ETHER [INCI]; DTXSID40202465; NSC6360; NSC 6360; NSC78491; MFCD00026607; NSC 78491; ZINC60164470; AKOS024429024; TETRADECANE, 1-(TETRADECYLOXY)-; T0091; D92301; Q27294155
CAS 5412-98-6
PubChem CID 79433
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Dialkyl ethers

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: 410.8 ALogp: 13.4
HBD: 0 HBA: 1
Rotatable Bonds: 26 Lipinski's rule of five: Rejected
Polar Surface Area: 9.2 Aromatic Rings: 0
Heavy Atoms: 29 QED Weighted: 0.106

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.221 MDCK Permeability: 0.00000549
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.059
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 99.25%
Volume Distribution (VD): 3.845 Fu: 1.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.045 CYP1A2-substrate: 0.142
CYP2C19-inhibitor: 0.123 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.08 CYP2D6-substrate: 0.01
CYP3A4-inhibitor: 0.156 CYP3A4-substrate: 0.013

ADMET: Excretion

Clearance (CL): 5.143 Half-life (T1/2): 0.012

ADMET: Toxicity

hERG Blockers: 0.735 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.152 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.977 Carcinogencity: 0.019
Eye Corrosion: 0.991 Eye Irritation: 0.913
Respiratory Toxicity: 0.353
*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
ENC000434 0.851 D00AOJ 0.689
ENC000401 0.843 D00FGR 0.468
ENC000433 0.837 D00STJ 0.432
ENC000435 0.835 D07ILQ 0.422
ENC000446 0.824 D0Z5SM 0.418
ENC000436 0.809 D05ZPL 0.362
ENC000442 0.788 D05ATI 0.361
ENC000443 0.784 D0Z1QC 0.342
ENC000437 0.760 D0T9TJ 0.336
ENC000432 0.753 D0O1PH 0.325
*Note: the compound similarity was calculated by RDKIT.