Natural Product: ENC001591

NPs Basic Information

Download MOL File
Name
Petroselaidic acid
Molecular Formula C18H34O2
IUPAC Name*
(E)-octadec-6-enoic acid
SMILES
CCCCCCCCCCC/C=C/CCCCC(=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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+
InChIKey
CNVZJPUDSLNTQU-OUKQBFOZSA-N
Synonyms
Petroselaidic acid; 6-Octadecenoic acid; 593-40-8; (E)-octadec-6-enoic acid; 6E-Octadecenoic acid; trans-6-octadecenoic acid; 4712-34-9; (6E)-octadec-6-enoic acid; C18:1n-6; Petroselenic acid; C18:1n-12; 6-Octadecensaeure; Octadec-6-ensaeure; cis-6-Octadecenoate; Octadec-6t-ensaeure; octadec-6t-enoic acid; (6Z)-6-Octadecenoate; (E)-6-Octadecenoic acid; trans-octadec-6-enoic acid; (6E)-6-Octadecenoic acid; SCHEMBL141007; SCHEMBL417062; CHEBI:30829; CHEBI:36022; trans-Delta(6)-octadecenoic acid; DTXSID601009340; LMFA01030067; s3342; ZINC32787113; AKOS015903063; LS-14687; 18:1n-6; CS-0454038; Q27113999
CAS 593-40-8
PubChem CID 5282754
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: 7.3
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: -5.096 MDCK Permeability: 0.00002950
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.757
30% Bioavailability (F30%): 0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 99.94%
Volume Distribution (VD): 0.858 Fu: 0.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.284 CYP1A2-substrate: 0.189
CYP2C19-inhibitor: 0.202 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.217 CYP2C9-substrate: 0.993
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.101
CYP3A4-inhibitor: 0.051 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 2.414 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: 0.044
Eye Corrosion: 0.964 Eye Irritation: 0.959
Respiratory Toxicity: 0.834
*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
ENC001555 1.000 D0O1PH 0.864
ENC001775 0.932 D0O1TC 0.644
ENC001593 0.905 D0UE9X 0.562
ENC001099 0.895 D07ILQ 0.539
ENC001699 0.839 D0Z5BC 0.500
ENC001602 0.839 D0OR6A 0.468
ENC001553 0.826 D0Z5SM 0.461
ENC001688 0.800 D09SRR 0.451
ENC001670 0.765 D0XN8C 0.450
ENC001554 0.759 D05ATI 0.444
*Note: the compound similarity was calculated by RDKIT.