Natural Product: ENC000765

NPs Basic Information

Download MOL File
Name
Octyl palmitate
Molecular Formula C24H48O2
IUPAC Name*
octyl hexadecanoate
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2/h3-23H2,1-2H3
InChIKey
OQILCOQZDHPEAZ-UHFFFAOYSA-N
Synonyms
Octyl palmitate; octyl hexadecanoate; Hexadecanoic acid, octyl ester; 16958-85-3; UYY8LE6Q5Y; Palmitic acid, octyl ester; octyl hexadecanoyl; EINECS 241-028-5; PELEMOL OP; AI3-30712; UNII-UYY8LE6Q5Y; N-OCTYL HEXADECANOATE; SCHEMBL15929; DTXSID8066137; CHEBI:84059; Hexadecanoic acid, n.-octyl ester; Q27157436
CAS 16958-85-3
PubChem CID 85651
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: Wax monoesters

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: 368.6 ALogp: 10.9
HBD: 0 HBA: 2
Rotatable Bonds: 22 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 26 QED Weighted: 0.14

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.007 MDCK Permeability: 0.00000927
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.78
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.03 Plasma Protein Binding (PPB): 96.99%
Volume Distribution (VD): 3.053 Fu: 1.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.116 CYP1A2-substrate: 0.16
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.078 CYP2C9-substrate: 0.943
CYP2D6-inhibitor: 0.264 CYP2D6-substrate: 0.024
CYP3A4-inhibitor: 0.261 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 5.128 Half-life (T1/2): 0.087

ADMET: Toxicity

hERG Blockers: 0.477 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.301 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.968 Carcinogencity: 0.04
Eye Corrosion: 0.959 Eye Irritation: 0.945
Respiratory Toxicity: 0.821
*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
ENC001218 0.880 D00AOJ 0.651
ENC001234 0.776 D07ILQ 0.552
ENC000464 0.771 D00FGR 0.515
ENC000258 0.769 D0Z5SM 0.483
ENC000430 0.766 D00STJ 0.477
ENC000474 0.763 D00MLW 0.445
ENC001243 0.763 D0O1PH 0.424
ENC000432 0.759 D05ATI 0.419
ENC000442 0.753 D0T9TJ 0.395
ENC000285 0.750 D0Z1QC 0.384
*Note: the compound similarity was calculated by RDKIT.