Natural Product: ENC001775

NPs Basic Information

Download MOL File
Name
trans-13-Octadecenoic acid
Molecular Formula C18H34O2
IUPAC Name*
(E)-octadec-13-enoic acid
SMILES
CCCC/C=C/CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+
InChIKey
BDLLSHRIFPDGQB-AATRIKPKSA-N
Synonyms
trans-13-Octadecenoic acid; 13-Octadecenoic acid; 693-71-0; TRANS-13-OCTADECENOICACID; (E)-octadec-13-enoic acid; 13E-octadecenoic acid; (E)-13-Octadecenoic acid; 7378-89-4; 18:1(13E); C18:1n-5; (Z)-octadec-13-enoic acid; (13E)-octadec-13-enoic acid; (13E)-octadecenoic acid; 13-Octadecenoic acid, (Z)-; SCHEMBL2320463; DTXSID60880901; CHEBI:143770; ZINC5260607; LMFA01030880
CAS 693-71-0
PubChem CID 6161490
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 acids and conjugate
          • Direct Parent: Long-chain fatty acids

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: 282.5 ALogp: 7.2
HBD: 1 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.289

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.097 MDCK Permeability: 0.00002960
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.755
30% Bioavailability (F30%): 0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 99.94%
Volume Distribution (VD): 0.856 Fu: 0.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.284 CYP1A2-substrate: 0.189
CYP2C19-inhibitor: 0.203 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.215 CYP2C9-substrate: 0.993
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.101
CYP3A4-inhibitor: 0.05 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 2.403 Half-life (T1/2): 0.768

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.035
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.932 Carcinogencity: 0.043
Eye Corrosion: 0.964 Eye Irritation: 0.959
Respiratory Toxicity: 0.832
*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
ENC001100 0.932 D0O1PH 0.809
ENC001592 0.932 D0O1TC 0.600
ENC001555 0.932 D07ILQ 0.539
ENC001591 0.932 D0UE9X 0.520
ENC001419 0.932 D0Z5BC 0.500
ENC001593 0.875 D0Z5SM 0.461
ENC001099 0.831 D05ATI 0.444
ENC001589 0.831 D0OR6A 0.438
ENC001553 0.800 D09SRR 0.435
ENC001687 0.800 D0XN8C 0.432
*Note: the compound similarity was calculated by RDKIT.