Natural Product: ENC000944

NPs Basic Information

Download MOL File
Name
(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one
Molecular Formula C5H8O4
IUPAC Name*
(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
SMILES
C1[C@@H]([C@H](OC1=O)CO)O
InChI
InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1
InChIKey
YIXDEYPPAGPYDP-IUYQGCFVSA-N
Synonyms
34371-14-7; (4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one; 2-Deoxyribonolactone; (4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one; 2-Deoxy-D-ribonic acid-1,4-lactone; 2-deoxy-D-ribono-1,4-lactone; 2-Deoxy-ribono-1,4-lactone; Deoxyribonolactone; 2-Deoxy-D-ribonic-1,4-lactone; 2,4,5-Trihydroxypentanoic acid gamma-lactone; CHEBI:17281; 73209-20-8; 2-deoxy-D-erythro-pentonic acid gamma-lactone; rel-(4S,5R)-4-Hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one; 2'-Deoxyribolactone; MFCD15144952; 2-deoxyribono-1,4-lactone; CHEMBL98888; SCHEMBL3394583; DTXSID501308989; AMY34444; ZINC4095906; AKOS022184490; DS-18636; CS-0053170; C02674; P19126; 2-Deoxy-D-ribono-1,4-lactone, >=95% (GC); EN300-1699866; 371D147; D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone; W-202407; Q27102301; (4S,5R)-4-Hydroxy-5-(hydroxymethyl)dihydro-2(3H)-furanone
CAS 34371-14-7
PubChem CID 161815
ChEMBL ID CHEMBL98888
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 132.11 ALogp: -0.9
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.458

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.132 MDCK Permeability: 0.00077590
Pgp-inhibitor: 0.001 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.709

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.403 Plasma Protein Binding (PPB): 12.63%
Volume Distribution (VD): 0.576 Fu: 81.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.063
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.138
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.102
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.09

ADMET: Excretion

Clearance (CL): 4.803 Half-life (T1/2): 0.899

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.08
Drug-inuced Liver Injury (DILI): 0.249 AMES Toxicity: 0.1
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.178 Carcinogencity: 0.343
Eye Corrosion: 0.184 Eye Irritation: 0.956
Respiratory Toxicity: 0.03
*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
ENC001221 0.514 D0Z4EI 0.325
ENC004082 0.417 D0X5XU 0.308
ENC004083 0.333 D0CL9S 0.296
ENC002314 0.310 D0TS1Z 0.296
ENC000120 0.296 D09PZO 0.296
ENC005200 0.286 D0R2KF 0.271
ENC002838 0.286 D0X7JN 0.265
ENC005694 0.286 D05RHI 0.262
ENC004741 0.282 D0H3KI 0.250
ENC000910 0.278 D0Y7DP 0.250
*Note: the compound similarity was calculated by RDKIT.