Natural Product: ENC000688

NPs Basic Information

Download MOL File
Name
Hexadecanamide
Molecular Formula C16H33NO
IUPAC Name*
hexadecanamide
SMILES
CCCCCCCCCCCCCCCC(=O)N
InChI
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)
InChIKey
HSEMFIZWXHQJAE-UHFFFAOYSA-N
Synonyms
Hexadecanamide; Palmitamide; 629-54-9; Palmitic amide; Cetyl amide; Palmitic acid amide; n-Hexadecanamide; Palmityl amide; Amide 16; Amide HPL; CHEBI:74475; Hexadecanoic acid amide; NSC 3327; QX1MQ82M73; NSC-3327; UNII-QX1MQ82M73; EINECS 211-095-5; PALMITAMIDE [INCI]; SCHEMBL43384; CHEMBL32605; palmitamide (ACD/Name 4.0); 2,6-Dichloro-4-nitropyridine?; DTXSID8044707; SCHEMBL23571900; NSC3327; ZINC8689949; BDBM50463964; LMFA08010009; MFCD00025534; AKOS015839800; NCGC00161182-02; PALMITAMIDE (PALMITIC ACID AMIDE); AS-56522; DB-054345; CS-0081845; FT-0626967; H0067; Q18651888
CAS 629-54-9
PubChem CID 69421
ChEMBL ID CHEMBL32605
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty amides
          • Direct Parent: Fatty amides

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: 255.44 ALogp: 5.7
HBD: 1 HBA: 1
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 43.1 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.42

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.82 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.682
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.687 Plasma Protein Binding (PPB): 97.62%
Volume Distribution (VD): 1.021 Fu: 1.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.432 CYP1A2-substrate: 0.205
CYP2C19-inhibitor: 0.428 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.179 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.227 CYP3A4-substrate: 0.038

ADMET: Excretion

Clearance (CL): 4.583 Half-life (T1/2): 0.113

ADMET: Toxicity

hERG Blockers: 0.332 Human Hepatotoxicity (H-HT): 0.022
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.925 Carcinogencity: 0.052
Eye Corrosion: 0.174 Eye Irritation: 0.931
Respiratory Toxicity: 0.164
*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
ENC000608 0.895 D07ILQ 0.708
ENC000050 0.821 D0Z5SM 0.591
ENC000356 0.780 D0O1PH 0.539
ENC000271 0.780 D00AOJ 0.532
ENC000466 0.768 D05ATI 0.508
ENC000472 0.765 D00FGR 0.500
ENC000496 0.742 D0P1RL 0.402
ENC000419 0.742 D0XN8C 0.392
ENC000110 0.742 D00STJ 0.387
ENC001710 0.739 D0T9TJ 0.367
*Note: the compound similarity was calculated by RDKIT.