Natural Product: NPC315780

Natural Product ID:  NPC315780
Common Name:   (5S,6S)-5-Hydroxy-2-Methyl-1,4,5,6-Tetrahydropyrimidine-6-Carboxylic Acid
IUPAC Name:   (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
Synonyms:  
Molecular Formula:   C6H10N2O3
Standard InCHIKey:  KIIBBJKLKFTNQO-WHFBIAKZSA-N
Standard InCHI:  InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
Canonical SMILES:  O[C@H]1CN=C(N[C@@H]1C(=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
NPO31981 Streptomyces sa-3501 Species Streptomycetaceae Bacteria StreptomeDB*
NPO21746 Streptomyces peucetius Species Streptomycetaceae Bacteria StreptomeDB*
NPO23175 Streptomyces antibioticus Species Streptomycetaceae Bacteria StreptomeDB*
NPO22810 Streptomyces Species Streptomycetaceae Bacteria StreptomeDB*
NPO10330 Streptomyces coelicolor Species Streptomycetaceae Bacteria StreptomeDB*
NPO24718 Streptomyces parvulus Species Streptomycetaceae Bacteria StreptomeDB*
NPO10330.7 Streptomyces coelicolor a3(2) Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO22109 Streptomyces clavuligerus Species Streptomycetaceae Bacteria StreptomeDB*
NPO4890.7 Streptomyces rimosus c-2012 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO6232 Streptomyces griseus Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4 mg/kg 26020571
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.3 cm2 26020571

  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 NPC315780 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
0.8857 High Similarity NPC81647
0.6456 Remote Similarity NPC325534
0.6429 Remote Similarity NPC93888
0.6429 Remote Similarity NPC270805
0.6389 Remote Similarity NPC329495
0.6338 Remote Similarity NPC198398
0.6338 Remote Similarity NPC27359
0.6338 Remote Similarity NPC295832
0.6286 Remote Similarity NPC327542
0.625 Remote Similarity NPC202525
0.6234 Remote Similarity NPC177191
0.6164 Remote Similarity NPC245768
0.6154 Remote Similarity NPC322206
0.6098 Remote Similarity NPC107224
0.6027 Remote Similarity NPC155156
0.6027 Remote Similarity NPC200550
0.5976 Remote Similarity NPC196359
0.5976 Remote Similarity NPC221764
0.5976 Remote Similarity NPC118524
0.5976 Remote Similarity NPC78312
0.5976 Remote Similarity NPC135539
0.5949 Remote Similarity NPC118429
0.5921 Remote Similarity NPC38463
0.5882 Remote Similarity NPC328457
0.5857 Remote Similarity NPC329263
0.5802 Remote Similarity NPC103130
0.5802 Remote Similarity NPC226453
0.5789 Remote Similarity NPC10915
0.5775 Remote Similarity NPC297220
0.5753 Remote Similarity NPC328378
0.5732 Remote Similarity NPC278881
0.5714 Remote Similarity NPC198301
0.5714 Remote Similarity NPC325985
0.5696 Remote Similarity NPC268927
0.5696 Remote Similarity NPC64250
0.5696 Remote Similarity NPC276928
0.5663 Remote Similarity NPC327985
0.5658 Remote Similarity NPC321118
0.5658 Remote Similarity NPC316889
0.5647 Remote Similarity NPC133183
0.5632 Remote Similarity NPC55274
0.5632 Remote Similarity NPC185084
0.5625 Remote Similarity NPC143722
0.5625 Remote Similarity NPC259586

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC315780 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
0.6667 Remote Similarity NPD9442 Clinical (unspecified phase)
0.65 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6456 Remote Similarity NPD8952 Approved
0.6429 Remote Similarity NPD8624 Approved
0.6338 Remote Similarity NPD9226 Approved
0.6338 Remote Similarity NPD9225 Phase 3
0.6098 Remote Similarity NPD9452 Clinical (unspecified phase)
0.5976 Remote Similarity NPD8868 Approved
0.5949 Remote Similarity NPD9014 Approved
0.5921 Remote Similarity NPD8949 Discontinued
0.5914 Remote Similarity NPD9654 Phase 2
0.5905 Remote Similarity NPD1428 Phase 2
0.5882 Remote Similarity NPD5382 Phase 2
0.5833 Remote Similarity NPD1805 Phase 2
0.5833 Remote Similarity NPD1804 Phase 2
0.5802 Remote Similarity NPD9045 Approved
0.5802 Remote Similarity NPD9046 Phase 3
0.5802 Remote Similarity NPD9048 Approved
0.5802 Remote Similarity NPD9047 Approved
0.5783 Remote Similarity NPD9233 Phase 3
0.5783 Remote Similarity NPD9232 Phase 2
0.5783 Remote Similarity NPD9231 Phase 3
0.5769 Remote Similarity NPD9433 Approved
0.5747 Remote Similarity NPD366 Approved
0.5714 Remote Similarity NPD3161 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9659 Approved
0.5696 Remote Similarity NPD8951 Approved

Structure

External Identifiers

PubChem CID   12011795;40488256
ChEMBL   CHEMBL1230488
ZINC  

Physicochemical Properties

Molecular Weight:  158.07
ALogP:  -1.5869
MLogP:  1.57
XLogP:  -0.359
# Rotatable Bonds:  4
Polar Surface Area:  81.92
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  11

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