Natural Product: ENC000758

NPs Basic Information

Download MOL File
Name
Ethyl 5-oxohexanoate
Molecular Formula C8H14O3
IUPAC Name*
ethyl 5-oxohexanoate
SMILES
CCOC(=O)CCCC(=O)C
InChI
InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
InChIKey
MGPSIDGTLFKDEY-UHFFFAOYSA-N
Synonyms
Ethyl 5-oxohexanoate; Ethyl 4-acetylbutyrate; 13984-57-1; Hexanoic acid, 5-oxo-, ethyl ester; 5-Oxohexanoic acid ethyl ester; DJ9EME6QBQ; MFCD00009213; Ethyl 4-acetylbutanoate; EINECS 237-776-7; UNII-DJ9EME6QBQ; ethyl 4-acetyl-butanoate; ETHYL4-ACETYLBUTYRATE; SCHEMBL723390; Ethyl 4-acetylbutyrate, 98%; 5-oxo-hexanoic acid ethyl ester; DTXSID6065688; MGPSIDGTLFKDEY-UHFFFAOYSA-; ZINC2534768; BBL027744; STL373437; AKOS015915557; CS-W010896; AS-44005; SY033235; DB-042489; FT-0626069; EN300-105271; A885944; J-800372; BKN
CAS 13984-57-1
PubChem CID 84130
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: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 158.19 ALogp: 0.4
HBD: 0 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 43.4 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.406 MDCK Permeability: 0.00003570
Pgp-inhibitor: 0.343 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.356

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.995 Plasma Protein Binding (PPB): 41.67%
Volume Distribution (VD): 0.417 Fu: 71.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.722 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.394 CYP2C19-substrate: 0.715
CYP2C9-inhibitor: 0.08 CYP2C9-substrate: 0.751
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.39
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.255

ADMET: Excretion

Clearance (CL): 9.052 Half-life (T1/2): 0.92

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.04
Drug-inuced Liver Injury (DILI): 0.133 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.031
Skin Sensitization: 0.236 Carcinogencity: 0.051
Eye Corrosion: 0.963 Eye Irritation: 0.968
Respiratory Toxicity: 0.025
*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
ENC001036 0.611 D0AY9Q 0.365
ENC000371 0.606 D0OL6O 0.341
ENC001015 0.526 D0K3LW 0.295
ENC000226 0.515 D0Q7ZQ 0.286
ENC000516 0.489 D0Y4AW 0.283
ENC000250 0.471 D0G2KD 0.282
ENC000410 0.441 D05PHH 0.274
ENC000254 0.432 D0Y7ZD 0.268
ENC000224 0.424 D0O4GY 0.262
ENC000248 0.417 D0G2MW 0.256
*Note: the compound similarity was calculated by RDKIT.