Natural Product: NPC315093

Natural Product ID:  NPC315093
Common Name:   Isopentenylpyrophosphate
IUPAC Name:   3-methylbut-3-enyl phosphono hydrogen phosphate
Synonyms:   Isopentenyl Pyrophosphate; Isopentenylpyrophosphate
Molecular Formula:   C5H12O7P2
Standard InCHIKey:  NUHSROFQTUXZQQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
Canonical SMILES:  CC(=C)CCOP(=O)(OP(=O)(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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO31848 Streptomyces cl190 Species Streptomycetaceae Bacteria StreptomeDB*
NPO10330 Streptomyces coelicolor Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified EC50 = 3160 nM 12383012
NPT2 Others Unspecified EC50 = 10000 nM 12657258
NPT2 Others Unspecified EC50 = 4000 nM 12657258
NPT2 Others Unspecified EC50 = 1020 nM 12657258
NPT2 Others Unspecified Activity = 1 12657258
NPT2 Others Unspecified EC50 = 81076 nM 18303828
NPT2 Others Unspecified Activity = 0.001 nM 18937434
NPT2 Others Unspecified EC50 = 5900 nM 19453173
NPT2 Others Unspecified Ki = 65400 nM 25210872

  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 NPC315093 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
0.9706 High Similarity NPC314319
0.7895 Intermediate Similarity NPC314888
0.7273 Intermediate Similarity NPC221379
0.6977 Remote Similarity NPC318351
0.6957 Remote Similarity NPC318549
0.6757 Remote Similarity NPC28077
0.6389 Remote Similarity NPC120097
0.569 Remote Similarity NPC149682
0.5641 Remote Similarity NPC290971

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC315093 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
0.6471 Remote Similarity NPD8559 Clinical (unspecified phase)
0.6327 Remote Similarity NPD2268 Discontinued
0.6136 Remote Similarity NPD1153 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9208 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   1195
ChEMBL   CHEMBL356362
ZINC  

Physicochemical Properties

Molecular Weight:  246.01
ALogP:  0.7452
MLogP:  1.02
XLogP:  -1.911
# Rotatable Bonds:  10
Polar Surface Area:  132.91
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  14

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Similar NPs/Drugs