Natural Product: NPC116125

Natural Product ID:  NPC116125
Common Name:   Phosphoenolpyruvate
IUPAC Name:   2-[hydroxy(oxonio)phosphoryl]oxyprop-2-enoate
Synonyms:   Oxo-Phosphonooxy-Acetic Acid
Molecular Formula:   C3H5O6P
Standard InCHIKey:  DTBNBXWJWCWCIK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
Canonical SMILES:  OC(=O)C(=C)OP(=O)(O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO4628 Aloe deltoideodonta Species Asphodelaceae Eukaryota UNPD*
NPO1490 Goldfussia yunnanensis NA NA NA UNPD*
NPO809 Leitneria floridana Species Simaroubaceae Eukaryota UNPD*
NPO4382 Elmerrillia papuana NA NA NA UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota cytoplasm PMID[15882454]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[23857558]
NPO8977 Notholaena aschenborniana Species Pteridaceae Eukaryota UNPD*
NPO9881 Petrosia hebes Species Petrosiidae Eukaryota UNPD*
NPO6828 Purpura aperta Species Muricidae Eukaryota UNPD*
NPO25475 Syphonota geographica Species Aplysiidae Eukaryota UNPD*
NPO8807 Laurentia longiflora NA NA NA UNPD*
NPO3357 Alnus cordata Species Betulaceae Eukaryota UNPD*
NPO2455 Thermopsis mollis Species Fabaceae Eukaryota UNPD*
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota UNPD*
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria StreptomeDB*
NPO20916 Streptomyces wedmorensis Species Streptomycetaceae Bacteria StreptomeDB*
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota UNPD*
NPO9608 Lepraria citrina Species Stereocaulaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4181 Individual Protein Xaa-Pro dipeptidase Homo sapiens Ki = 8.5 nM 10.1016/0960-894X(95)00085-8
NPT4181 Individual Protein Xaa-Pro dipeptidase Homo sapiens Ki = 300 nM 10.1016/0960-894X(95)00085-8
NPT2 Others Unspecified Ratio = 0.72 10.1016/0960-894X(95)00085-8
NPT1029 Individual Protein Solute carrier organic anion transporter family member 2A1 Homo sapiens Ki = 13000000 nM 11997326

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC116125 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7105 Intermediate Similarity NPC329270
0.6444 Remote Similarity NPC322956
0.6444 Remote Similarity NPC325307
0.6316 Remote Similarity NPC20903
0.617 Remote Similarity NPC318951
0.617 Remote Similarity NPC320624
0.5952 Remote Similarity NPC224651
0.5952 Remote Similarity NPC98098
0.5778 Remote Similarity NPC328950

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC116125 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6316 Remote Similarity NPD8187 Phase 3
0.5952 Remote Similarity NPD8573 Approved

Structure

External Identifiers

PubChem CID   59658623;1005;58114173
ChEMBL   CHEMBL1235228
ZINC  

Physicochemical Properties

Molecular Weight:  167.98
ALogP:  -0.3752
MLogP:  1.02
XLogP:  -1.296
# Rotatable Bonds:  6
Polar Surface Area:  113.87
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  10

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