Natural Product: ENC001686

NPs Basic Information

Download MOL File
Name
(Z)-13-Octadecenal
Molecular Formula C18H34O
IUPAC Name*
(Z)-octadec-13-enal
SMILES
CCCC/C=C\CCCCCCCCCCCC=O
InChI
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-
InChIKey
QIRGIHPYVVKWTO-WAYWQWQTSA-N
Synonyms
(Z)-13-Octadecenal; 58594-45-9; (Z)-octadec-13-enal; 13-Octadecenal, (13Z)-; 13-Octadecenal, (Z)-; 13Z-Octadecenal; FJA253248W; Z-13-Octadecanal; cis-13-Octadecenal; 13Z-Octadecanal; (13Z)-13-Octadecenal; UNII-FJA253248W; Z-13-Octadecenal; EINECS 261-349-4; (13Z)-octadec-13-enal; SCHEMBL811956; (13Z)-13-Octadecenal #; DTXSID2035774; OCTADECENAL, (Z)-13-; LMFA06000237; ZINC33840740; Q27278021
CAS 58594-45-9
PubChem CID 5364497
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 aldehydes
          • Direct Parent: Fatty aldehydes

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: 266.5 ALogp: 7.2
HBD: 0 HBA: 1
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.195

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.868 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.67 Plasma Protein Binding (PPB): 93.84%
Volume Distribution (VD): 4.084 Fu: 1.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.218 CYP1A2-substrate: 0.207
CYP2C19-inhibitor: 0.348 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.165 CYP2C9-substrate: 0.948
CYP2D6-inhibitor: 0.549 CYP2D6-substrate: 0.65
CYP3A4-inhibitor: 0.402 CYP3A4-substrate: 0.059

ADMET: Excretion

Clearance (CL): 3.585 Half-life (T1/2): 0.621

ADMET: Toxicity

hERG Blockers: 0.477 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.13
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.978 Carcinogencity: 0.186
Eye Corrosion: 0.989 Eye Irritation: 0.987
Respiratory Toxicity: 0.949
*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
ENC001694 0.825 D0O1PH 0.635
ENC001691 0.783 D0O1TC 0.475
ENC001775 0.750 D0Z5SM 0.473
ENC001681 0.746 D05ATI 0.457
ENC001666 0.733 D07ILQ 0.456
ENC001665 0.726 D0OR6A 0.417
ENC001591 0.723 D00AOJ 0.402
ENC001592 0.723 D0UE9X 0.400
ENC001699 0.723 D00FGR 0.383
ENC001555 0.723 D0P1RL 0.340
*Note: the compound similarity was calculated by RDKIT.