Natural Product: NPC318351

Natural Product ID:  NPC318351
Common Name:   (E)-4-Hydroxy-3-Methyl-But-2-Enylpyrophosphate
IUPAC Name:   [(E)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
Synonyms:  
Molecular Formula:   C5H12O8P2
Standard InCHIKey:  MDSIZRKJVDMQOQ-GORDUTHDSA-N
Standard InCHI:  InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
Canonical SMILES:  OC/C(=C/COP(=O)(OP(=O)(O)O)O)/C
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
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified EC50 = 0.3 nM 12657258
NPT2 Others Unspecified EC50 = 0.084 nM 12657258
NPT2 Others Unspecified Activity = 19700 12657258
NPT2 Others Unspecified EC50 = 10000 nM 12657258
NPT2 Others Unspecified EC50 = 5300 nM 12657258
NPT2 Others Unspecified Activity = 0.2 12657258
NPT2 Others Unspecified EC50 = 1 nM 12657258
NPT2 Others Unspecified EC50 = 0.181 nM 12657258
NPT2 Others Unspecified Activity = 21500 12657258
NPT2 Others Unspecified EC50 = 0.39 nM 18303828
NPT2 Others Unspecified Activity = 40 % 18303828
NPT2 Others Unspecified AD50 = 5 % 18303828
NPT2 Others Unspecified Activity = 14 % 18303828
NPT2 Others Unspecified Activity = 4 % 18303828

  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 NPC318351 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
0.8718 High Similarity NPC314888
0.7234 Intermediate Similarity NPC221379
0.7179 Intermediate Similarity NPC242117
0.6977 Remote Similarity NPC315093
0.6939 Remote Similarity NPC318549
0.6744 Remote Similarity NPC314319
0.62 Remote Similarity NPC160628
0.6122 Remote Similarity NPC116934
0.5957 Remote Similarity NPC255042
0.5957 Remote Similarity NPC182840
0.5957 Remote Similarity NPC103213
0.5957 Remote Similarity NPC29091
0.5909 Remote Similarity NPC250734
0.5882 Remote Similarity NPC140501
0.5778 Remote Similarity NPC58957
0.5714 Remote Similarity NPC269823
0.5652 Remote Similarity NPC308418
0.56 Remote Similarity NPC256766
0.56 Remote Similarity NPC213538

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC318351 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
0.6346 Remote Similarity NPD2268 Discontinued
0.5882 Remote Similarity NPD4265 Approved
0.5641 Remote Similarity NPD8559 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5281976
ChEMBL   CHEMBL145233
ZINC  

Physicochemical Properties

Molecular Weight:  262.00
ALogP:  -0.1988
MLogP:  0.91
XLogP:  -3.215
# Rotatable Bonds:  11
Polar Surface Area:  153.14
# H-Bond Aceptor:  8
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  15

Download Data

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Similar NPs/Drugs