Natural Product: NPC317680

Natural Product ID:  NPC317680
Common Name:   Diphosphomelavonate
IUPAC Name:   (3R)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
Synonyms:   Diphosphomelavonate; Mevelonate-5-Diphosphate
Molecular Formula:   C6H14O10P2
Standard InCHIKey:  SIGQQUBJQXSAMW-ZCFIWIBFSA-N
Standard InCHI:  InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
Canonical SMILES:  OC(=O)C[C@@](CCOP(=O)(OP(=O)(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
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ki = 500 nM 20056424

  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 NPC317680 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
0.7755 Intermediate Similarity NPC310220
0.7308 Intermediate Similarity NPC133771
0.6897 Remote Similarity NPC6883
0.6885 Remote Similarity NPC323945
0.6774 Remote Similarity NPC320296
0.6724 Remote Similarity NPC65985
0.6667 Remote Similarity NPC3547
0.6667 Remote Similarity NPC198377
0.6607 Remote Similarity NPC328954
0.6607 Remote Similarity NPC293378
0.6604 Remote Similarity NPC320624
0.65 Remote Similarity NPC60830
0.65 Remote Similarity NPC68743
0.6452 Remote Similarity NPC179624
0.6441 Remote Similarity NPC19676
0.6441 Remote Similarity NPC323401
0.6296 Remote Similarity NPC318951
0.6275 Remote Similarity NPC325454
0.6078 Remote Similarity NPC206924
0.6038 Remote Similarity NPC240109
0.6034 Remote Similarity NPC46254
0.6032 Remote Similarity NPC61567
0.6 Remote Similarity NPC250870
0.6 Remote Similarity NPC191084
0.6 Remote Similarity NPC168052
0.5926 Remote Similarity NPC325307
0.5926 Remote Similarity NPC322956
0.5918 Remote Similarity NPC125575
0.5915 Remote Similarity NPC470268
0.5909 Remote Similarity NPC469923
0.5902 Remote Similarity NPC196612
0.5846 Remote Similarity NPC475821
0.5758 Remote Similarity NPC469921
0.5738 Remote Similarity NPC277878
0.5714 Remote Similarity NPC319680
0.5714 Remote Similarity NPC280532
0.566 Remote Similarity NPC38930
0.5625 Remote Similarity NPC174368
0.5614 Remote Similarity NPC242655
0.5614 Remote Similarity NPC38891
0.56 Remote Similarity NPC94196

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317680 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
0.6792 Remote Similarity NPD8974 Clinical (unspecified phase)
0.6607 Remote Similarity NPD71 Approved
0.6607 Remote Similarity NPD9126 Approved
0.6607 Remote Similarity NPD9129 Approved
0.6429 Remote Similarity NPD70 Approved
0.6429 Remote Similarity NPD108 Approved
0.6429 Remote Similarity NPD9127 Approved
0.6429 Remote Similarity NPD9121 Approved
0.6429 Remote Similarity NPD9130 Phase 3
0.6429 Remote Similarity NPD9128 Approved
0.6429 Remote Similarity NPD9122 Approved
0.6429 Remote Similarity NPD109 Approved
0.6429 Remote Similarity NPD9125 Approved
0.6429 Remote Similarity NPD9123 Approved
0.6429 Remote Similarity NPD9124 Approved
0.6296 Remote Similarity NPD8975 Clinical (unspecified phase)
0.5926 Remote Similarity NPD9116 Phase 1
0.5738 Remote Similarity NPD9010 Approved
0.5738 Remote Similarity NPD65 Approved
0.5738 Remote Similarity NPD64 Approved
0.5738 Remote Similarity NPD8960 Approved
0.5738 Remote Similarity NPD9008 Approved
0.5738 Remote Similarity NPD66 Approved
0.5738 Remote Similarity NPD9011 Approved
0.5738 Remote Similarity NPD72 Approved
0.5738 Remote Similarity NPD9009 Approved
0.5738 Remote Similarity NPD9007 Approved
0.5625 Remote Similarity NPD73 Approved

Structure

External Identifiers

PubChem CID   439418
ChEMBL   CHEMBL235881
ZINC  

Physicochemical Properties

Molecular Weight:  308.01
ALogP:  -1.463
MLogP:  0.8
XLogP:  -3.314
# Rotatable Bonds:  14
Polar Surface Area:  190.44
# H-Bond Aceptor:  10
# H-Bond Donor:  5
# Rings:  0
# Heavy Atoms:  18

Download Data

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Similar NPs/Drugs