Natural Product: ENC002254

NPs Basic Information

Download MOL File
Name
Methyl (9Z,15Z)-9,15-octadecadienoate
Molecular Formula C19H34O2
IUPAC Name*
methyl (9Z,15Z)-octadeca-9,15-dienoate
SMILES
CC/C=C\CCCC/C=C\CCCCCCCC(=O)OC
InChI
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,10-11H,3,6-9,12-18H2,1-2H3/b5-4-,11-10-
InChIKey
OTROKOXHZSGHEN-NKIGAPEHSA-N
Synonyms
cis,cis-9,15-Linoleic acid; Methyl cis-9,cis-15-linoleate; Methyl (9Z,15Z)-9,15-octadecadienoate; 17309-05-6; Methyl cis,cis-9,15-octadecadienoate; 9YU6AH66NX; Methyl 9,15-linoleate, (9Z,15Z)-; 9,15-Octadecadienoic acid, methyl ester, (9Z,15Z)-; methyl (9Z,15Z)-octadeca-9,15-dienoate; (9Z,15Z)-9,15-Octadecadienoic acid methyl ester; UNII-9YU6AH66NX; DTXSID501287830; (9Z,15Z)-methyl 9,15-linoleate; (Z,Z)-9,15-OCTADECADIENOIC ACID METHYL ESTER; Q27273385
CAS 17309-05-6
PubChem CID 13639290
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: 294.5 ALogp: 6.7
HBD: 0 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.222

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.88 MDCK Permeability: 0.00004430
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.06 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.769 Plasma Protein Binding (PPB): 97.99%
Volume Distribution (VD): 3.204 Fu: 1.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.577 CYP1A2-substrate: 0.613
CYP2C19-inhibitor: 0.445 CYP2C19-substrate: 0.207
CYP2C9-inhibitor: 0.38 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.592 CYP2D6-substrate: 0.883
CYP3A4-inhibitor: 0.802 CYP3A4-substrate: 0.124

ADMET: Excretion

Clearance (CL): 5.283 Half-life (T1/2): 0.909

ADMET: Toxicity

hERG Blockers: 0.176 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.024 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.058
Skin Sensitization: 0.961 Carcinogencity: 0.185
Eye Corrosion: 0.275 Eye Irritation: 0.52
Respiratory Toxicity: 0.816
*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 0.791 D0O1TC 0.538
ENC001660 0.791 D0OR6A 0.484
ENC001645 0.762 D0O1PH 0.482
ENC001435 0.754 D0UE9X 0.463
ENC001711 0.726 D0G2MW 0.358
ENC001714 0.726 D09ANG 0.354
ENC001659 0.700 D0Z5BC 0.352
ENC001688 0.690 D0H2YX 0.349
ENC001680 0.690 D09SRR 0.324
ENC001657 0.690 D07ILQ 0.319
*Note: the compound similarity was calculated by RDKIT.