Natural Product: ENC001661

NPs Basic Information

Download MOL File
Name
6,9,12-Octadecatrienoic acid, methyl ester
Molecular Formula C19H32O2
IUPAC Name*
methyl (6E,9E,12E)-octadeca-6,9,12-trienoate
SMILES
CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC
InChI
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7+,11-10+,14-13+
InChIKey
JFRWATCOFCPIBM-SPOHZTNBSA-N
Synonyms
6,9,12-Octadecatrienoic acid, methyl ester; LN4NQN66K8; methyl 6,9,12-octadecatrienoate; Methyl-6,9,12-octadecatrienoate; Methyl (6E,9E,12E)-octatrienoate; Methyl-(6E,9E,12E)-octadeca-6,9,12-trienoate; 6,9,12-Octadecatrienoic acid, methyl ester, (6E,9E,12E)-; 132029-21-1; Methyl -linolenate; 2676-41-7; 6,9,12-Octadecatrienoic acid methyl ester; UNII-LN4NQN66K8; SCHEMBL23143236; SCHEMBL23143237; GAMMA-LINOLENICACIDMETHYLESTER; AKOS015902233; Methyl (6E,9E,12E)-6,9,12-octadecatrienoate; J-010026; Methyl (6E,9E,12E)-6,9,12-octadecatrienoate #
CAS 132029-21-1
PubChem CID 5362805
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: Lineolic acids and deriva
          • Direct Parent: Lineolic acids and deriva

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: 292.5 ALogp: 6.2
HBD: 0 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.241

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.84 MDCK Permeability: 0.00004560
Pgp-inhibitor: 0.018 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.095 20% Bioavailability (F20%): 0.948
30% Bioavailability (F30%): 0.939

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 99.91%
Volume Distribution (VD): 1.599 Fu: 1.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.912 CYP1A2-substrate: 0.269
CYP2C19-inhibitor: 0.682 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.703 CYP2C9-substrate: 0.979
CYP2D6-inhibitor: 0.683 CYP2D6-substrate: 0.76
CYP3A4-inhibitor: 0.856 CYP3A4-substrate: 0.086

ADMET: Excretion

Clearance (CL): 3.125 Half-life (T1/2): 0.876

ADMET: Toxicity

hERG Blockers: 0.119 Human Hepatotoxicity (H-HT): 0.846
Drug-inuced Liver Injury (DILI): 0.015 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.951
Skin Sensitization: 0.97 Carcinogencity: 0.071
Eye Corrosion: 0.912 Eye Irritation: 0.933
Respiratory Toxicity: 0.425
*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
ENC001605 0.765 D0UE9X 0.800
ENC001660 0.765 D0O1TC 0.732
ENC001714 0.703 D0G2MW 0.500
ENC001711 0.703 D0OR6A 0.469
ENC001094 0.662 D0O1PH 0.400
ENC001645 0.657 D0Q5XX 0.387
ENC001583 0.640 D09ANG 0.340
ENC001435 0.629 D0H2YX 0.324
ENC001549 0.625 D09SRR 0.298
ENC001535 0.603 D0PS6X 0.291
*Note: the compound similarity was calculated by RDKIT.