Natural Product: ENC001133

NPs Basic Information

Download MOL File
Name
Furyl hydroxymethyl ketone
Molecular Formula C6H6O3
IUPAC Name*
1-(furan-2-yl)-2-hydroxyethanone
SMILES
C1=COC(=C1)C(=O)CO
InChI
InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2
InChIKey
RSZZMVPSHLKFQY-UHFFFAOYSA-N
Synonyms
Furyl hydroxymethyl ketone; 17678-19-2; 1-(furan-2-yl)-2-hydroxyethanone; 2-Furyl hydroxymethyl ketone; 1-(2-Furyl)-2-hydroxyethanone; Ethanone, 1-(2-furanyl)-2-hydroxy-; 2-(Hydroxyacetyl)furan; MFCD02181128; 2-(2'-Hydroxyacetyl)furan; Ketone, 2-furyl hydroxymethyl; 9U7H4P11RD; 2-(1-Oxo-2-hydroxyethyl)furan; 1-(furan-2-yl)-2-hydroxyethan-1-one; 1-(2-FURANYL)-2-HYDROXYETHANONE; UNII-9U7H4P11RD; 2-hydroxyacetylfuran; SCHEMBL51450; DTXSID40938853; 1-(2-Furyl)-2-hydroxyethanone #; AC4738; STL220791; ZINC14442483; AKOS011306086; AS-79007; SY131034; CS-0320794; A911908; J-011227; Q27273231
CAS 17678-19-2
PubChem CID 519466
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: 126.11 ALogp: -0.1
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 50.4 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.597

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.561 MDCK Permeability: 0.00003330
Pgp-inhibitor: 0.003 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 52.85%
Volume Distribution (VD): 0.436 Fu: 67.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.362 CYP1A2-substrate: 0.093
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.073
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.26
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 6.974 Half-life (T1/2): 0.88

ADMET: Toxicity

hERG Blockers: 0.076 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.253 AMES Toxicity: 0.246
Rat Oral Acute Toxicity: 0.952 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.22 Carcinogencity: 0.743
Eye Corrosion: 0.884 Eye Irritation: 0.995
Respiratory Toxicity: 0.955
*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 0.621 D06NVJ 0.250
ENC000480 0.567 D0PQ3G 0.242
ENC000189 0.452 D07HBX 0.238
ENC000190 0.364 D0R1CR 0.234
ENC001839 0.325 D05OIS 0.231
ENC000678 0.324 D0X9RY 0.220
ENC000999 0.319 D01ZJK 0.217
ENC000546 0.308 D09KDV 0.212
ENC000777 0.304 D0Y2IE 0.205
ENC000748 0.300 D0P2GK 0.200
*Note: the compound similarity was calculated by RDKIT.