Natural Product: ENC001699

NPs Basic Information

Download MOL File
Name
Oleoyl chloride
Molecular Formula C18H33ClO
IUPAC Name*
(Z)-octadec-9-enoyl chloride
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)Cl
InChI
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-
InChIKey
MLQBTMWHIOYKKC-KTKRTIGZSA-N
Synonyms
Oleoyl chloride; Oleic acid chloride; 112-77-6; (Z)-octadec-9-enoyl chloride; 9-Octadecenoyl chloride, (Z)-; Oleic chloride; oleoylchloride; U83VP176UX; 9-Octadecenoyl chloride, (9Z)-; NSC-97299; UNII-U83VP176UX; (Z)-9-Octadecenoyl chloride; EINECS 204-005-0; MFCD00134332; NSC 97299; EC 204-005-0; Oleoyl chloride, >=89%; cis-9-octadecenoyl chloride; SCHEMBL284449; (9Z)-9-Octadecenoyl chloride; 9-Octadecenoylchloride,(9Z)-; (9Z)-octadec-9-enoyl chloride; DTXSID70893143; (9Z)-9-Octadecenoyl chloride #; Oleoyl chloride, >=99% (GC); NSC97299; STR06905; AKOS024386324; ZINC100006588; DB14666; 9-(Z)-OCTADECEN-1-OYL CHLORIDE; CS-0185582; O0053; F20352; A802649; J-002834; Q27290815
CAS 112-77-6
PubChem CID 5364783
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: 300.9 ALogp: 8.3
HBD: 0 HBA: 1
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.186

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.78 MDCK Permeability: 0.00001690
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.293 Plasma Protein Binding (PPB): 98.96%
Volume Distribution (VD): 3.026 Fu: 1.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.312 CYP1A2-substrate: 0.209
CYP2C19-inhibitor: 0.417 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.235 CYP2C9-substrate: 0.967
CYP2D6-inhibitor: 0.137 CYP2D6-substrate: 0.589
CYP3A4-inhibitor: 0.376 CYP3A4-substrate: 0.079

ADMET: Excretion

Clearance (CL): 4.524 Half-life (T1/2): 0.773

ADMET: Toxicity

hERG Blockers: 0.324 Human Hepatotoxicity (H-HT): 0.163
Drug-inuced Liver Injury (DILI): 0.317 AMES Toxicity: 0.966
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.968 Carcinogencity: 0.716
Eye Corrosion: 0.989 Eye Irritation: 0.982
Respiratory Toxicity: 0.971
*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
ENC001591 0.839 D0O1PH 0.732
ENC001419 0.839 D0O1TC 0.538
ENC001602 0.839 D07ILQ 0.519
ENC001100 0.839 D0OR6A 0.468
ENC001555 0.839 D0UE9X 0.462
ENC001646 0.839 D0Z5SM 0.461
ENC001592 0.839 D05ATI 0.444
ENC001540 0.800 D00AOJ 0.393
ENC001680 0.800 D0Z5BC 0.388
ENC001688 0.800 D00FGR 0.375
*Note: the compound similarity was calculated by RDKIT.