Natural Product: ENC001842

NPs Basic Information

Download MOL File
Name
Icosyl oleate
Molecular Formula C38H74O2
IUPAC Name*
icosyl (Z)-octadec-9-enoate
SMILES
CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22H,3-17,19-21,23-37H2,1-2H3/b22-18-
InChIKey
HKJBUPVMFYBSHI-PYCFMQQDSA-N
Synonyms
Icosyl oleate; Arachidyl oleate; 22393-88-0; icosyl (Z)-octadec-9-enoate; eicosanyl 9Z-octadecenoate; Oleic acid, eicosyl ester; eicosyl 9Z-octadecenoate; 88N4Q56WPT; WE(20:0/18:1(9Z)); 9-Octadecenoic acid (Z)-, eicosyl ester; Oleic acid arachidyl ester; UNII-88N4Q56WPT; EINECS 244-951-1; Oleic acid icosyl ester; icosan-1-ol oleate ester; icosanyl (9Z)-octadecenoate; icosyl (9Z)-octadec-9-enoate; CHEBI:75628; Icosyl (9E)-9-octadecenoate #; DTXSID901316562; 1-O-eicosanyl (9Z)-octadecenoate; LMFA07010165; ZINC96095365; FA(38:1); 9-OCTADECENOIC ACID (9Z)-, EICOSYL ESTER; Q27145430
CAS 22393-88-0
PubChem CID 6436542
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: 563.0 ALogp: 17.5
HBD: 0 HBA: 2
Rotatable Bonds: 35 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 40 QED Weighted: 0.035

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.313 MDCK Permeability: 0.00000306
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.537
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 104.39%
Volume Distribution (VD): 5.352 Fu: 0.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.11
CYP2C19-inhibitor: 0.084 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.979
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.022
CYP3A4-inhibitor: 0.153 CYP3A4-substrate: 0.012

ADMET: Excretion

Clearance (CL): 4.024 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.838 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.17 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.989 Carcinogencity: 0.019
Eye Corrosion: 0.807 Eye Irritation: 0.923
Respiratory Toxicity: 0.491
*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
ENC002399 0.905 D00AOJ 0.508
ENC001705 0.849 D0O1PH 0.419
ENC000437 0.719 D0Z1QC 0.393
ENC000381 0.715 D00STJ 0.392
ENC000576 0.709 D01NTX 0.386
ENC000443 0.708 D07ILQ 0.372
ENC000438 0.705 D00FGR 0.362
ENC000436 0.697 D0Z5SM 0.326
ENC000435 0.686 D00MLW 0.322
ENC000401 0.675 D06KDP 0.314
*Note: the compound similarity was calculated by RDKIT.