Natural Product: ENC001064

NPs Basic Information

Download MOL File
Name
3-Phosphoglyceric acid
Molecular Formula C3H7O7P
IUPAC Name*
(2R)-2-hydroxy-3-phosphonooxypropanoic acid
SMILES
C([C@H](C(=O)O)O)OP(=O)(O)O
InChI
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
InChIKey
OSJPPGNTCRNQQC-UWTATZPHSA-N
Synonyms
3-phospho-D-glycerate; 3-phosphoglyceric acid; D-Glycerate 3-phosphate; 3-phospho-D-glyceric acid; 3-phospho-(R)-glycerate; CHEBI:17794; (2R)-2-hydroxy-3-(phosphonooxy)propanoic acid; 3443-58-1; 2-D-Hydroxy-3-phosphonooxy-propanoic acid; 3PG; D-(-)-3-Phosphoglyceric acid; 1iih; bmse000007; SCHEMBL2497743; CHEMBL1160563; DTXSID40862427; ZINC3869934; BDBM50216218; DB04510; C00197; Q223118; HG3
CAS 820-11-1
PubChem CID 439183
ChEMBL ID CHEMBL1160563
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Sugar acids and derivativ

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: 186.06 ALogp: -2.6
HBD: 4 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.418

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.791 MDCK Permeability: 0.00663441
Pgp-inhibitor: 0.001 Pgp-substrate: 0.088
Human Intestinal Absorption (HIA): 0.135 20% Bioavailability (F20%): 0.74
30% Bioavailability (F30%): 0.91

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.707 Plasma Protein Binding (PPB): 11.15%
Volume Distribution (VD): 0.349 Fu: 90.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.063
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.045
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.18
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.12
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.008

ADMET: Excretion

Clearance (CL): 1.403 Half-life (T1/2): 0.925

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.079
Drug-inuced Liver Injury (DILI): 0.229 AMES Toxicity: 0.172
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.476
Skin Sensitization: 0.798 Carcinogencity: 0.185
Eye Corrosion: 0.603 Eye Irritation: 0.991
Respiratory Toxicity: 0.677
*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
ENC000037 0.290 D0B4KH 0.297
ENC000031 0.257 D08QGD 0.281
ENC005511 0.250 D0N3UL 0.280
ENC000824 0.243 D02UDJ 0.257
ENC002070 0.238 D06JGH 0.255
ENC001215 0.238 D00HNB 0.238
ENC000465 0.233 D00ENY 0.238
ENC000795 0.222 D00NNC 0.238
ENC000289 0.222 D06QDR 0.236
ENC000890 0.222 D0BF8G 0.234
*Note: the compound similarity was calculated by RDKIT.