Natural Product: ENC000910

NPs Basic Information

Download MOL File
Name
5-(Hydroxymethyl)-2(5H)-furanone
Molecular Formula C5H6O3
IUPAC Name*
2-(hydroxymethyl)-2H-furan-5-one
SMILES
C1=CC(=O)OC1CO
InChI
InChI=1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2
InChIKey
AWNLUIGMHSSXHB-UHFFFAOYSA-N
Synonyms
5-(Hydroxymethyl)-2(5H)-furanone; 10374-60-4; 2(5H)-Furanone, 5-(hydroxymethyl)-; 2-(hydroxymethyl)-2H-furan-5-one; L-ERYTHRO-ASCORBATE; (S)-(-)-5-(HYDROXYMETHYL)-2(5H)-FURANONE; (S)-5-Hydroxymethyl-2(5H)-furanone; (S)-5-Hydroxymethyl-2[5H]-furanone; 5-(Hydroxymethyl)furan-2(5H)-one; erythro-ascorbate; SCHEMBL811051; 5-hydroxymethyl-2(5h)-furanone; DTXSID70276396; CHEBI:183113; 2-(hydroxymethyl)-2H-uran-5-one; AKOS015913945; SB45317; 5-(hydroxymethyl)-2,5-dihydrofuran-2-one; DB-060249; FT-0605221; FT-0771760
CAS 78508-96-0
PubChem CID 144863
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Butenolides

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: 114.1 ALogp: -0.4
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.484

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.645 MDCK Permeability: 0.00013135
Pgp-inhibitor: 0 Pgp-substrate: 0.073
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.578
30% Bioavailability (F30%): 0.829

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.092 Plasma Protein Binding (PPB): 47.31%
Volume Distribution (VD): 1.228 Fu: 71.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.105 CYP1A2-substrate: 0.24
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.074
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.5
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.75
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.14

ADMET: Excretion

Clearance (CL): 10.506 Half-life (T1/2): 0.915

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.116
Drug-inuced Liver Injury (DILI): 0.298 AMES Toxicity: 0.368
Rat Oral Acute Toxicity: 0.617 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.158 Carcinogencity: 0.894
Eye Corrosion: 0.117 Eye Irritation: 0.983
Respiratory Toxicity: 0.136
*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
ENC005124 0.368 D0Z8EX 0.269
ENC001883 0.368 D07TQV 0.208
ENC003800 0.333 D0Z9QR 0.208
ENC002189 0.318 D07AHW 0.205
ENC003396 0.318 D0Y7DP 0.193
ENC001433 0.304 D07XSN 0.193
ENC005200 0.300 D03UVS 0.186
ENC002838 0.300 D06FDR 0.183
ENC002163 0.294 D0S9SD 0.179
ENC005531 0.292 D0MM2L 0.179
*Note: the compound similarity was calculated by RDKIT.