Natural Product: ENC001920

NPs Basic Information

Download MOL File
Name
Linoleoyl chloride
Molecular Formula C18H31ClO
IUPAC Name*
(9Z,12Z)-octadeca-9,12-dienoyl chloride
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)Cl
InChI
InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKey
FBWMYSQUTZRHAT-HZJYTTRNSA-N
Synonyms
Linoleoyl chloride; Linoleic acid chloride; 7459-33-8; (9Z,12Z)-Octadeca-9,12-dienoyl chloride; Lineoleoyl chloride; LINOLEOYLCHLORIDE; 9,12-Octadecadienoyl chloride, (Z,Z)-; R0E0WI3SP3; NSC-162219; EINECS 231-233-8; MFCD00151403; linolic acid chloride; NSC 162219; UNII-R0E0WI3SP3; SCHEMBL118170; DTXSID30880877; ZINC4556742; Delta 9-12 Octadecadienoyl chloride; Linoleoyl chloride, >=99%, liquid; (Z,Z)-9,12-octadecadienoyl chloride; AKOS024386304; 9,12-Octadecadienoylchloride,(9Z,12Z)-; L0113; (9E,12E)-9,12-Octadecadienoyl chloride #; T72900; W-110221
CAS 7459-33-8
PubChem CID 9817754
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organohalogen compounds
      • Class: Acyl halides
        • Subclass: Acyl chlorides
          • Direct Parent: Acyl chlorides

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: 298.9 ALogp: 7.6
HBD: 0 HBA: 1
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.203

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.827 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.516 Plasma Protein Binding (PPB): 98.53%
Volume Distribution (VD): 3.093 Fu: 0.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.437 CYP1A2-substrate: 0.455
CYP2C19-inhibitor: 0.504 CYP2C19-substrate: 0.073
CYP2C9-inhibitor: 0.423 CYP2C9-substrate: 0.969
CYP2D6-inhibitor: 0.326 CYP2D6-substrate: 0.912
CYP3A4-inhibitor: 0.65 CYP3A4-substrate: 0.12

ADMET: Excretion

Clearance (CL): 5.123 Half-life (T1/2): 0.917

ADMET: Toxicity

hERG Blockers: 0.165 Human Hepatotoxicity (H-HT): 0.242
Drug-inuced Liver Injury (DILI): 0.29 AMES Toxicity: 0.982
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.104
Skin Sensitization: 0.964 Carcinogencity: 0.897
Eye Corrosion: 0.98 Eye Irritation: 0.964
Respiratory Toxicity: 0.964
*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
ENC001584 0.839 D0O1TC 0.714
ENC001535 0.839 D0UE9X 0.629
ENC001660 0.800 D0OR6A 0.605
ENC001605 0.800 D0O1PH 0.557
ENC001583 0.765 D07ILQ 0.376
ENC001699 0.754 D09SRR 0.375
ENC001714 0.732 D0Z5BC 0.368
ENC001711 0.732 D0XN8C 0.365
ENC001845 0.703 D05ATI 0.351
ENC001589 0.688 D0H2YX 0.346
*Note: the compound similarity was calculated by RDKIT.