Natural Product: ENC000480

NPs Basic Information

Download MOL File
Name
2-Acetylfuran
Molecular Formula C6H6O2
IUPAC Name*
1-(furan-2-yl)ethanone
SMILES
CC(=O)C1=CC=CO1
InChI
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey
IEMMBWWQXVXBEU-UHFFFAOYSA-N
Synonyms
2-Acetylfuran; 1192-62-7; 1-(furan-2-yl)ethanone; Acetylfuran; 2-Furyl methyl ketone; 2-Acetyl furan; Methyl 2-furyl ketone; 1-(2-Furyl)ethanone; 2-Furylethanone; Ketone, 2-furyl methyl; 1-Furan-2-yl-ethanone; Ethanone, 1-(2-furanyl)-; 1-(2-FURANYL)ETHANONE; Furyl methyl ketone; 1-(Furan-2-yl)ethan-1-one; Furan, 2-acetyl-; 2-acetylfurane; (2-furanyl)-1-ethanone; FEMA No. 3163; 1-(2-Furanyl)-ethanone; Ethanone, 1-(furanyl)-; 2-acetyl-furan; Q5ZRP80K02; CHEBI:59983; NSC-4665; NSC-49133; acetyl furan; CCRIS 3161; 2-Furyl methyl ketone (natural); NSC 4665; EINECS 214-757-1; NSC 49133; BRN 0107909; UNII-Q5ZRP80K02; AI3-23586; 2-Acetofurone; MFCD00003242; a-Furyl methyl ketone; methyl-2-furyl ketone; 1-(2-Furyl)ethanone #; Epitope ID:136039; 1-(furan-2-yl)-ethanone; SCHEMBL43960; 5-17-09-00381 (Beilstein Handbook Reference); 2-ACETYLFURAN [FHFI]; 2-Furyl methyl ketone, 99%; 1-(2-Furanyl)ethanone, 9CI; DTXSID0051601; FEMA 3163; NSC4665; ZINC157401; NSC49133; STR05504; 1-(2-furyl)ethanone;2-Acetylfuran; 2-FURYL METHYL KETONE [FCC]; STK400329; 1-(2-furanyl)ethanone (acetylfuran); AKOS000119584; 2-Furyl methyl ketone, >=99%, FG; AM91073; CS-W016628; HY-W015912; PS-4586; SB60920; 1-(2-Furanyl)-ethanone (2-acetylfuran); 80145-44-4; AC-11853; 2-Furyl methyl ketone, analytical standard; DB-003253; A0091; FT-0610977; EN300-20230; 2-Furyl methyl ketone, purum, >=99.0% (GC); A804234; 2-Furyl methyl ketone, natural (US), >=97%, FG; Q-100089; Q15634156; F0001-0316; 2-Aminomethyl-azetidine-1-carboxylic acid tert-butylester
CAS 1192-62-7
PubChem CID 14505
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl alkyl ketones

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: 110.11 ALogp: 0.5
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 30.2 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.517

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.383 MDCK Permeability: 0.00002930
Pgp-inhibitor: 0.001 Pgp-substrate: 0.021
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.416 Plasma Protein Binding (PPB): 82.45%
Volume Distribution (VD): 1.43 Fu: 39.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.94 CYP1A2-substrate: 0.684
CYP2C19-inhibitor: 0.523 CYP2C19-substrate: 0.182
CYP2C9-inhibitor: 0.072 CYP2C9-substrate: 0.196
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.311
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 8.051 Half-life (T1/2): 0.844

ADMET: Toxicity

hERG Blockers: 0.087 Human Hepatotoxicity (H-HT): 0.082
Drug-inuced Liver Injury (DILI): 0.286 AMES Toxicity: 0.35
Rat Oral Acute Toxicity: 0.951 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.118 Carcinogencity: 0.887
Eye Corrosion: 0.941 Eye Irritation: 0.994
Respiratory Toxicity: 0.923
*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
ENC000162 0.630 D0GY5Z 0.239
ENC001133 0.567 D0U5QK 0.238
ENC001839 0.429 D06NVJ 0.237
ENC000190 0.400 D0X9RY 0.237
ENC000163 0.375 D06REO 0.227
ENC000678 0.355 D07HBX 0.225
ENC000189 0.355 D0PQ3G 0.215
ENC000640 0.353 D0WV3U 0.214
ENC000192 0.343 D0O2WB 0.213
ENC000546 0.333 D0Y2IE 0.212
*Note: the compound similarity was calculated by RDKIT.