Natural Product: NPC314680

Natural Product ID:  NPC314680
Common Name:   N-Hydroxy-3-Carbamyl-5-Carboxy-2-Pyrroline
IUPAC Name:   4-carbamoyl-1-hydroxy-2,3-dihydropyrrole-2-carboxylic acid
Synonyms:  
Molecular Formula:   C6H8N2O4
Standard InCHIKey:  OASHILUTDCBZTP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H8N2O4/c7-5(9)3-1-4(6(10)11)8(12)2-3/h2,4,12H,1H2,(H2,7,9)(H,10,11)
Canonical SMILES:  OC(=N)C1=CN(C(C1)C(=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
NPO31855 Streptomyces ms-1-4 Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT787 Organism Candida Candida MIC > 8 ug/ml 24933689

  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 NPC314680 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
0.6883 Remote Similarity NPC50047
0.6351 Remote Similarity NPC322573
0.6296 Remote Similarity NPC118524
0.6267 Remote Similarity NPC325985
0.6164 Remote Similarity NPC29950
0.6164 Remote Similarity NPC19576
0.6129 Remote Similarity NPC69374
0.6129 Remote Similarity NPC90476
0.6081 Remote Similarity NPC190184
0.6081 Remote Similarity NPC197087
0.6053 Remote Similarity NPC38463
0.6027 Remote Similarity NPC327239
0.6026 Remote Similarity NPC321536
0.5976 Remote Similarity NPC325534
0.5949 Remote Similarity NPC143722
0.5895 Remote Similarity NPC202056
0.5732 Remote Similarity NPC289691
0.5663 Remote Similarity NPC174304
0.5663 Remote Similarity NPC325597
0.5658 Remote Similarity NPC189178
0.5658 Remote Similarity NPC263065
0.5647 Remote Similarity NPC319046
0.5612 Remote Similarity NPC320057
0.56 Remote Similarity NPC273330
0.56 Remote Similarity NPC137958

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC314680 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
0.7692 Intermediate Similarity NPD9109 Discontinued
0.6164 Remote Similarity NPD8846 Approved
0.6164 Remote Similarity NPD61 Approved
0.6164 Remote Similarity NPD8847 Approved
0.6104 Remote Similarity NPD9433 Approved
0.6081 Remote Similarity NPD8785 Approved
0.5976 Remote Similarity NPD8952 Approved
0.5714 Remote Similarity NPD8971 Approved
0.5663 Remote Similarity NPD348 Approved
0.5658 Remote Similarity NPD9204 Approved
0.5658 Remote Similarity NPD9205 Approved
0.5647 Remote Similarity NPD337 Discontinued
0.5625 Remote Similarity NPD9368 Phase 2
0.56 Remote Similarity NPD8871 Approved
0.56 Remote Similarity NPD8872 Phase 3

Structure

External Identifiers

PubChem CID   90683214
ChEMBL   CHEMBL3298635
ZINC  

Physicochemical Properties

Molecular Weight:  172.05
ALogP:  -1.112
MLogP:  1.46
XLogP:  -0.65
# Rotatable Bonds:  5
Polar Surface Area:  104.85
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  12

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Biological Activities  
Similar NPs/Drugs