Natural Product: ENC002399

NPs Basic Information

Download MOL File
Name
Oleic acid, 3-(octadecyloxy)propyl ester
Molecular Formula C39H76O3
IUPAC Name*
3-octadecoxypropyl (Z)-octadec-9-enoate
SMILES
CCCCCCCCCCCCCCCCCCOCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-37-34-38-42-39(40)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-38H2,1-2H3/b20-18-
InChIKey
DGJSXVYZCNEXGC-ZZEZOPTASA-N
Synonyms
17367-41-8; Oleic acid 3-(octadecyloxy)propyl ester; 3-octadecoxypropyl (Z)-octadec-9-enoate; (Z)-9-Octadecenoic acid 3-(octadecyloxy)propyl ester; Oleic acid, 3-(octadecyloxy)propyl ester; 3-(Octadecyloxy)propyl (9E)-9-octadecenoate #
CAS NA
PubChem CID 21159937
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 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: 593.0 ALogp: 16.6
HBD: 0 HBA: 3
Rotatable Bonds: 37 Lipinski's rule of five: Rejected
Polar Surface Area: 35.5 Aromatic Rings: 0
Heavy Atoms: 42 QED Weighted: 0.033

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.274 MDCK Permeability: 0.00000496
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.277
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 103.39%
Volume Distribution (VD): 4.089 Fu: 0.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.09 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.011
CYP3A4-inhibitor: 0.18 CYP3A4-substrate: 0.011

ADMET: Excretion

Clearance (CL): 4.556 Half-life (T1/2): 0.053

ADMET: Toxicity

hERG Blockers: 0.959 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.989 Carcinogencity: 0.023
Eye Corrosion: 0.542 Eye Irritation: 0.898
Respiratory Toxicity: 0.723
*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
ENC001842 0.905 D00AOJ 0.484
ENC001705 0.766 D0O1PH 0.400
ENC000741 0.677 D0Z1QC 0.395
ENC000443 0.648 D01NTX 0.382
ENC000437 0.646 D00STJ 0.378
ENC000381 0.644 D00FGR 0.366
ENC000576 0.640 D07ILQ 0.356
ENC000436 0.638 D05ZPL 0.324
ENC000438 0.638 D00MLW 0.318
ENC000435 0.627 D0Z5SM 0.311
*Note: the compound similarity was calculated by RDKIT.