Natural Product: ENC001036

NPs Basic Information

Download MOL File
Name
Methyl 6-oxoheptanoate
Molecular Formula C8H14O3
IUPAC Name*
methyl 6-oxoheptanoate
SMILES
CC(=O)CCCCC(=O)OC
InChI
InChI=1S/C8H14O3/c1-7(9)5-3-4-6-8(10)11-2/h3-6H2,1-2H3
InChIKey
BSBYQAYWPXHLPQ-UHFFFAOYSA-N
Synonyms
Methyl 6-oxoheptanoate; 2046-21-1; Heptanoic acid, 6-oxo-, methyl ester; 6-oxo-heptanoic acid methyl ester; MFCD22376711; Methyl6-Oxoheptanoate; Methyl 6-oxo-heptanoate; Methyl 6-oxoheptanoate, 95%; SCHEMBL1706595; DTXSID40302070; 5-Acetylvaleric acid, methyl ester; CAA04621; ZINC1683083; NSC148317; AKOS016005447; CS-W022881; DS-3805; NSC 148317; NSC-148317; DA-19414; SY046102; FT-0704371; F16317; EN300-7419055
CAS 2046-21-1
PubChem CID 288022
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 methyl 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: 0.5
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: 0.452

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.439 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.173 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.02
30% Bioavailability (F30%): 0.644

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 33.34%
Volume Distribution (VD): 0.546 Fu: 76.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.315 CYP1A2-substrate: 0.611
CYP2C19-inhibitor: 0.237 CYP2C19-substrate: 0.833
CYP2C9-inhibitor: 0.036 CYP2C9-substrate: 0.815
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.503
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.225

ADMET: Excretion

Clearance (CL): 8.555 Half-life (T1/2): 0.914

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.161
Drug-inuced Liver Injury (DILI): 0.131 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.064
Skin Sensitization: 0.339 Carcinogencity: 0.048
Eye Corrosion: 0.949 Eye Irritation: 0.946
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
ENC000516 0.763 D0OL6O 0.486
ENC000758 0.611 D0E4WR 0.333
ENC000235 0.606 D0AY9Q 0.315
ENC000250 0.515 D0ZI4H 0.301
ENC000253 0.513 D09QEI 0.277
ENC001253 0.487 D0Y7ZD 0.268
ENC000234 0.486 D0FD0H 0.262
ENC000735 0.486 D0O4GY 0.262
ENC001696 0.476 D06VNK 0.256
ENC000254 0.472 D09ANG 0.256
*Note: the compound similarity was calculated by RDKIT.