Natural Product: ENC001845

NPs Basic Information

Download MOL File
Name
Butyl linoleate
Molecular Formula C22H40O2
IUPAC Name*
butyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC
InChI
InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3/b10-9-,13-12-
InChIKey
SVGGKWILBMPIJV-UTJQPWESSA-N
Synonyms
butyl linoleate; 9,12-Octadecadienoic acid (Z,Z)-, butyl ester; M960F1ZW3F; 2634-45-9; Butyl (9Z,12Z)-octadeca-9,12-dienoate; UNII-M960F1ZW3F; EINECS 220-121-4; BUTYL LINOLATE; N-BUTYL LINOLEATE; Butyl 9,12-octadecadienoate; SCHEMBL542265; DTXSID701016821; LINOLEIC ACID, BUTYL ESTER; Q27283685; 9,12-OCTADECADIENOIC ACID (9Z,12Z)-, BUTYL ESTER
CAS 2634-45-9
PubChem CID 6436910
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: 336.6 ALogp: 8.2
HBD: 0 HBA: 2
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 24 QED Weighted: 0.161

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.915 MDCK Permeability: 0.00004320
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.069 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.214 Plasma Protein Binding (PPB): 98.97%
Volume Distribution (VD): 3.182 Fu: 1.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.35 CYP1A2-substrate: 0.209
CYP2C19-inhibitor: 0.45 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.293 CYP2C9-substrate: 0.948
CYP2D6-inhibitor: 0.64 CYP2D6-substrate: 0.817
CYP3A4-inhibitor: 0.759 CYP3A4-substrate: 0.102

ADMET: Excretion

Clearance (CL): 4.973 Half-life (T1/2): 0.9

ADMET: Toxicity

hERG Blockers: 0.546 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.14
Rat Oral Acute Toxicity: 0.058 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.967 Carcinogencity: 0.181
Eye Corrosion: 0.556 Eye Irritation: 0.689
Respiratory Toxicity: 0.703
*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
ENC001583 0.833 D0O1TC 0.610
ENC001714 0.776 D0O1PH 0.552
ENC001711 0.776 D0OR6A 0.546
ENC001605 0.767 D0UE9X 0.537
ENC001660 0.767 D00MLW 0.417
ENC001670 0.714 D07ILQ 0.387
ENC001679 0.714 D0G2MW 0.380
ENC001920 0.703 D0H2YX 0.357
ENC001535 0.703 D0Z5SM 0.352
ENC001584 0.703 D05ATI 0.349
*Note: the compound similarity was calculated by RDKIT.