Natural Product: NPC314978

Natural Product ID:  NPC314978
Common Name:   2-Hydroxyethylphosphonic Acid
IUPAC Name:   2-hydroxyethylphosphonic acid
Synonyms:  
Molecular Formula:   C2H7O4P
Standard InCHIKey:  SEHJHHHUIGULEI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
Canonical SMILES:  OCCP(=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
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria StreptomeDB*
NPO20916 Streptomyces wedmorensis Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens EC50 > 100000 nM 26988304

  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 NPC314978 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
0.8 Intermediate Similarity NPC317545
0.6897 Remote Similarity NPC306022
0.6452 Remote Similarity NPC266566
0.6452 Remote Similarity NPC321170
0.6452 Remote Similarity NPC31433
0.5938 Remote Similarity NPC329270
0.5833 Remote Similarity NPC149567
0.5667 Remote Similarity NPC68114
0.5667 Remote Similarity NPC120097
0.5652 Remote Similarity NPC2724

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC314978 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
0.75 Intermediate Similarity NPD7384 Approved
0.72 Intermediate Similarity NPD7385 Approved
0.6957 Remote Similarity NPD9771 Approved
0.6923 Remote Similarity NPD8559 Clinical (unspecified phase)
0.6897 Remote Similarity NPD8218 Approved
0.6875 Remote Similarity NPD8612 Approved
0.6667 Remote Similarity NPD8235 Approved
0.6667 Remote Similarity NPD8234 Approved
0.6667 Remote Similarity NPD8236 Phase 1
0.6452 Remote Similarity NPD8237 Approved
0.6429 Remote Similarity NPD8219 Approved
0.6429 Remote Similarity NPD8220 Approved
0.6207 Remote Similarity NPD7360 Approved
0.5862 Remote Similarity NPD7359 Approved
0.5833 Remote Similarity NPD7374 Approved

Structure

External Identifiers

PubChem CID   89954
ChEMBL   CHEMBL1229938
ZINC  

Physicochemical Properties

Molecular Weight:  126.01
ALogP:  -1.7093
MLogP:  1.13
XLogP:  -2.026
# Rotatable Bonds:  5
Polar Surface Area:  87.57
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  7

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Similar NPs/Drugs