Natural Product: NPC292422

Natural Product ID:  NPC292422
Common Name:   2-Aminoethyl Dihydrogen Phosphate
IUPAC Name:   2-aminoethyl dihydrogen phosphate
Synonyms:  
Molecular Formula:   C2H8NO4P
Standard InCHIKey:  SUHOOTKUPISOBE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
Canonical SMILES:  NCCOP(=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
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 urine 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 cerebrospinal fluid 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 saliva DOI[10.1007/s11306-012-0464-y]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO4011 Chlamydomonas reinhardtii Species Chlamydomonadaceae Eukaryota PMID[25515814]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 > 100000 nM 10.1016/S0960-894X(01)81218-X

  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 NPC292422 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
0.7188 Intermediate Similarity NPC258912
0.6667 Remote Similarity NPC286989
0.6562 Remote Similarity NPC262962
0.6111 Remote Similarity NPC141902
0.6053 Remote Similarity NPC328729
0.5946 Remote Similarity NPC84444
0.5946 Remote Similarity NPC145217

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC292422 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
0.7222 Intermediate Similarity NPD8177 Approved
0.7222 Intermediate Similarity NPD8178 Approved
0.6667 Remote Similarity NPD8563 Approved
0.6667 Remote Similarity NPD8561 Approved
0.6667 Remote Similarity NPD8562 Approved
0.6389 Remote Similarity NPD8232 Phase 2
0.6364 Remote Similarity NPD9461 Clinical (unspecified phase)
0.625 Remote Similarity NPD8559 Clinical (unspecified phase)
0.6053 Remote Similarity NPD8556 Phase 3
0.6 Remote Similarity NPD8812 Phase 3
0.6 Remote Similarity NPD8813 Phase 3
0.5909 Remote Similarity NPD9062 Phase 2
0.5897 Remote Similarity NPD8553 Phase 3
0.5686 Remote Similarity NPD9223 Phase 2
0.5625 Remote Similarity NPD9220 Approved
0.5625 Remote Similarity NPD9222 Approved

Structure

External Identifiers

PubChem CID   1015;5232324
ChEMBL   CHEMBL146972
ZINC  

Physicochemical Properties

Molecular Weight:  141.02
ALogP:  -1.1228
MLogP:  1.02
XLogP:  -2.504
# Rotatable Bonds:  6
Polar Surface Area:  102.59
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  8

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