Natural Product: ENC000424

NPs Basic Information

Download MOL File
Name
Hexadecyl acetate
Molecular Formula C18H36O2
IUPAC Name*
hexadecyl acetate
SMILES
CCCCCCCCCCCCCCCCOC(=O)C
InChI
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3
InChIKey
LSTDYDRCKUBPDI-UHFFFAOYSA-N
Synonyms
Hexadecyl acetate; Palmityl acetate; Cetyl acetate; 629-70-9; 1-Hexadecanol, acetate; 1-Acetoxyhexadecane; n-Hexadecyl ethanoate; Acetic acid, hexadecyl ester; ENT 1025; Hexadecanol acetate; 1-HEXADECANOL ACETATE; 1-Hexadecanol, 1-acetate; NSC 8492; n-hexadecyl acetate; 4Q43814HXS; NSC-8492; PALMITYLACETATE; EINECS 211-103-7; BRN 1782695; UNII-4Q43814HXS; AI3-01025; Acelan A; hexadecanyl acetate; Acetic acid hexadecyl; PELEMOL CA; Acetic acid hexadecyl ester; CETYL ACETATE [INCI]; 4-02-00-00171 (Beilstein Handbook Reference); SCHEMBL118101; CHEMBL137354; DTXSID2052312; NSC8492; CHEBI:146185; LMFA07010379; MFCD00056152; ZINC43381999; AKOS024390930; AS-10426; CS-0185766; E82294; Q27260353
CAS 629-70-9
PubChem CID 12393
ChEMBL ID CHEMBL137354
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol 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: 284.5 ALogp: 7.7
HBD: 0 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.269

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.829 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0.006 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.976
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.158 Plasma Protein Binding (PPB): 97.86%
Volume Distribution (VD): 1.941 Fu: 2.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.422 CYP1A2-substrate: 0.185
CYP2C19-inhibitor: 0.456 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.143 CYP2C9-substrate: 0.883
CYP2D6-inhibitor: 0.142 CYP2D6-substrate: 0.041
CYP3A4-inhibitor: 0.248 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 3.276 Half-life (T1/2): 0.145

ADMET: Toxicity

hERG Blockers: 0.285 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.537 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.956 Carcinogencity: 0.054
Eye Corrosion: 0.98 Eye Irritation: 0.967
Respiratory Toxicity: 0.758
*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
ENC000496 0.754 D07ILQ 0.625
ENC001161 0.754 D0Z5SM 0.609
ENC000575 0.746 D00FGR 0.590
ENC001234 0.746 D00AOJ 0.550
ENC000427 0.738 D05ATI 0.529
ENC000494 0.737 D0O1PH 0.464
ENC000356 0.734 D0T9TJ 0.384
ENC001243 0.732 D00STJ 0.379
ENC001218 0.732 D0P1RL 0.376
ENC000419 0.727 D00MLW 0.369
*Note: the compound similarity was calculated by RDKIT.