Natural Product: ENC000721

NPs Basic Information

Download MOL File
Name
2-Hydroxypurine
Molecular Formula C5H4N4O
IUPAC Name*
3,7-dihydropurin-2-one
SMILES
C1=NC(=O)NC2=C1NC=N2
InChI
InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
InChIKey
CRIZPXKICGBNKG-UHFFFAOYSA-N
Synonyms
2-Hydroxypurine; 2308-57-8; 2-Oxopurine; 1h-purin-2-ol; 3,7-dihydropurin-2-one; 2H-Purin-2-one, 1,3-dihydro-; 2-Purinol; 51953-15-2; 7H-Purin-2-ol; 95121-01-0; Purin-2-ol; Purin-2(1H)-one; 1,3-Dihydro-2H-purin-2-one; oxypurine; oxodihydropurine; 2OH-Purine; 9H-Purin-2-ol #; 3,9-dihydropurin-2-one; 9H-Purin-2-ol(9ci); SCHEMBL276945; 2,9-dihydro-1H-purin-2-one; DTXSID70177652; 2H-Purin-2-one, 1,3-dihydro; ZINC18042886; AKOS006343507
CAS 2308-57-8
PubChem CID 75323
ChEMBL ID CHEMBL434384
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Imidazopyrimidines
        • Subclass: Purines and purine deriva
          • Direct Parent: Purinones

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: 136.11 ALogp: -0.5
HBD: 2 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 70.1 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.538

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.709 MDCK Permeability: 0.00000656
Pgp-inhibitor: 0 Pgp-substrate: 0.807
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.575
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.128 Plasma Protein Binding (PPB): 22.47%
Volume Distribution (VD): 0.914 Fu: 71.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.043 CYP1A2-substrate: 0.922
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.292
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.063
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.17

ADMET: Excretion

Clearance (CL): 10.086 Half-life (T1/2): 0.927

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.541
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.413 Maximum Recommended Daily Dose: 0.215
Skin Sensitization: 0.676 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.471
Respiratory Toxicity: 0.272
*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
ENC001061 0.308 D04KYY 0.450
ENC000011 0.289 D09UZO 0.381
ENC000065 0.244 D0S5WG 0.359
ENC000063 0.233 D02ZXM 0.333
ENC000599 0.214 D08IBS 0.289
ENC001997 0.200 D09AMZ 0.259
ENC001638 0.197 D06FDR 0.238
ENC003988 0.191 D05LEO 0.233
ENC002926 0.188 D0F8RA 0.231
ENC002473 0.180 D03OIW 0.203
*Note: the compound similarity was calculated by RDKIT.