Natural Product: NPC314888

Natural Product ID:  NPC314888
Common Name:   Dimethylallyl Diphosphate
IUPAC Name:   3-methylbut-2-enyl phosphono hydrogen phosphate
Synonyms:   Dimethylallyl Pyrophosphate
Molecular Formula:   C5H12O7P2
Standard InCHIKey:  CBIDRCWHNCKSTO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
Canonical SMILES:  CC(=CCOP(=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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
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 Ki = 81000 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 NPC314888 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 NPC318351
0.8095 Intermediate Similarity NPC221379
0.7895 Intermediate Similarity NPC315093
0.7727 Intermediate Similarity NPC318549
0.7632 Intermediate Similarity NPC314319
0.6757 Remote Similarity NPC242117
0.5946 Remote Similarity NPC120097
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 NPC314888 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
0.7021 Intermediate Similarity NPD2268 Discontinued
0.6471 Remote Similarity NPD8559 Clinical (unspecified phase)
0.6136 Remote Similarity NPD1153 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9208 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   647
ChEMBL   CHEMBL343480
ZINC  

Physicochemical Properties

Molecular Weight:  246.01
ALogP:  0.8919
MLogP:  1.02
XLogP:  -1.756
# 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