Natural Product: ENC001646

NPs Basic Information

Download MOL File
Name
Elaidamide
Molecular Formula C18H35NO
IUPAC Name*
(E)-octadec-9-enamide
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)N
InChI
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+
InChIKey
FATBGEAMYMYZAF-MDZDMXLPSA-N
Synonyms
ELAIDAMIDE; 4303-70-2; 9-Octadecenamide; (E)-9-Octadecenamide; octadec-9-enamide; (E)-octadec-9-enamide; (9E)-9-Octadecenamide; 9E-hexadecenamide; elaidic acid amide; GOU8K597IT; (9E)-OCTADEC-9-ENAMIDE; UNII-GOU8K597IT; Armid ow; 9-Oleoamide; EINECS 224-316-5; trans-9-octadecenamide; 9-Octadecenamide, (9E)-; SCHEMBL19788; CHEMBL86554; SCHEMBL195221; CHEBI:165592; DTXSID901017170; (E)-9,10-OCTADECENAMIDE; LMFA08010011; ZINC14880924; AKOS000277608; DB03784; BS-16886; CS-0166850; D83824; Q27094678
CAS 4303-70-2
PubChem CID 5353370
ChEMBL ID CHEMBL86554
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty amides
          • Direct Parent: Fatty amides

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: 281.5 ALogp: 6.6
HBD: 1 HBA: 1
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 43.1 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.303

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.804 MDCK Permeability: 0.00002710
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.838
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.447 Plasma Protein Binding (PPB): 99.66%
Volume Distribution (VD): 3.035 Fu: 0.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.367 CYP1A2-substrate: 0.202
CYP2C19-inhibitor: 0.412 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.227 CYP2C9-substrate: 0.941
CYP2D6-inhibitor: 0.222 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.375 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 3.191 Half-life (T1/2): 0.28

ADMET: Toxicity

hERG Blockers: 0.23 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.942 Carcinogencity: 0.035
Eye Corrosion: 0.094 Eye Irritation: 0.877
Respiratory Toxicity: 0.099
*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
ENC001602 1.000 D0O1PH 0.757
ENC002845 0.895 D0O1TC 0.538
ENC001555 0.839 D07ILQ 0.519
ENC001699 0.839 D0OR6A 0.468
ENC001710 0.826 D0UE9X 0.462
ENC001688 0.800 D0Z5SM 0.461
ENC001775 0.781 D05ATI 0.444
ENC001593 0.765 D00AOJ 0.393
ENC001670 0.765 D0Z5BC 0.388
ENC001687 0.746 D09SRR 0.375
*Note: the compound similarity was calculated by RDKIT.