Natural Product: ENC001253

NPs Basic Information

Download MOL File
Name
Methyl 3-oxoheptanoate
Molecular Formula C8H14O3
IUPAC Name*
methyl 3-oxoheptanoate
SMILES
CCCCC(=O)CC(=O)OC
InChI
InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3
InChIKey
CZTKGERSDUGZPQ-UHFFFAOYSA-N
Synonyms
Methyl 3-oxoheptanoate; 39815-78-6; Methyl valerylacetate; Heptanoic acid, 3-oxo-, methyl ester; 3-Oxoenanthic Acid Methyl Ester; Methyl 3-Oxoenanthate; 3-Oxoheptanoic Acid Methyl Ester; 3-Ketoheptanoic Acid Methyl Ester; METHYL3-OXOHEPTANOATE; Heptansaure-methylester; Methyl Valeric Acetate; methyl-3-oxoheptanoate; Methyl?Valeric?Acetate; Methyl 3-oxoheptanoate #; SCHEMBL662653; 3-Ketoenanthic acid methyl ester; 3-oxo-heptanoic acid methylester; DTXSID40338056; 3-oxo-heptanoic acid methyl ester; ZINC2556891; MFCD00191568; AKOS015855346; DS-3357; BP-10048; CS-0152392; FT-0655438; O0246; H10810; EN300-1440036; A824745; Q-201374; Methyl 3-oxoheptanoate, produced by Wacker Chemie AG, Burghausen, Germany, >=96.0% (GC)
CAS 39815-78-6
PubChem CID 546075
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Keto acids and derivative
        • Subclass: Beta-keto acids and deriv
          • Direct Parent: Beta-keto acids and deriv

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: 1.3
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: -4.475 MDCK Permeability: 0.00004200
Pgp-inhibitor: 0.096 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.35

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 28.17%
Volume Distribution (VD): 0.477 Fu: 81.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.204 CYP1A2-substrate: 0.367
CYP2C19-inhibitor: 0.154 CYP2C19-substrate: 0.704
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.481
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.233
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 8.815 Half-life (T1/2): 0.931

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.371 AMES Toxicity: 0.16
Rat Oral Acute Toxicity: 0.047 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.729 Carcinogencity: 0.056
Eye Corrosion: 0.99 Eye Irritation: 0.989
Respiratory Toxicity: 0.793
*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
ENC000235 0.559 D0OL6O 0.447
ENC000232 0.515 D0AY9Q 0.365
ENC001036 0.487 D03ZJE 0.294
ENC000253 0.475 D0ZI4H 0.286
ENC000371 0.472 D0Y4AW 0.283
ENC001025 0.432 D01QLH 0.275
ENC000758 0.415 D0Y7ZD 0.268
ENC000249 0.413 D0O4GY 0.262
ENC000234 0.410 D0A7MY 0.250
ENC000735 0.405 D0Y3KG 0.250
*Note: the compound similarity was calculated by RDKIT.