Natural Product: ENC001759

NPs Basic Information

Download MOL File
Name
Phosphohydroxypyruvate
Molecular Formula C3H2O7P-3
IUPAC Name*
2-oxo-3-phosphonatooxypropanoate
SMILES
C(C(=O)C(=O)[O-])OP(=O)([O-])[O-]
InChI
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
InChIKey
LFLUCDOSQPJJBE-UHFFFAOYSA-K
Synonyms
phosphohydroxypyruvate; 3-Phosphooxypyruvate; 3-phospho-hydroxypyruvate; 3-phosphonatooxypyruvate(3-); 2-oxo-3-phosphonatooxypropanoate; 3-p-hydroxy-pyr; 3-p-OH-pyruvate; phosphohydroxypyruate; 3-P-hydroxypyruvate; 3-phosphohydroxy-pyr; 3-p-OH-pyr; CHEBI:18110; DTXSID80863291; 2-Oxo-3-(phosphonooxy)propanoate; 2-oxo-3-(phosphonatooxy)propanoate; Q27102826
CAS NA
PubChem CID 5460375
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: Glycerone phosphates

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: 181.02 ALogp: -1.6
HBD: 0 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 130.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.318

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.886 MDCK Permeability: 0.00149300
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.924 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.763 Plasma Protein Binding (PPB): 11.18%
Volume Distribution (VD): 0.233 Fu: 81.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.043
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.035
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.432
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.105
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.01

ADMET: Excretion

Clearance (CL): 1.574 Half-life (T1/2): 0.84

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.048
Drug-inuced Liver Injury (DILI): 0.765 AMES Toxicity: 0.051
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.537 Carcinogencity: 0.04
Eye Corrosion: 0.993 Eye Irritation: 0.99
Respiratory Toxicity: 0.438
*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
ENC002634 0.409 D0OT0O 0.364
ENC002557 0.378 D08VYC 0.276
ENC001760 0.225 D02CYR 0.267
ENC000410 0.205 D0H1LO 0.262
ENC001900 0.205 D0Z4NI 0.257
ENC001064 0.200 D0F1GS 0.257
ENC000735 0.190 D03RCJ 0.256
ENC000403 0.189 D0QC5D 0.250
ENC001608 0.188 D01EKQ 0.250
ENC000234 0.178 D04CJL 0.250
*Note: the compound similarity was calculated by RDKIT.