Natural Product: NPC477864

Natural Product ID:  NPC477864
Common Name:   Formylpyrrothine
IUPAC Name:   N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)formamide
Synonyms:   Formylpyrrothine
Molecular Formula:   C7H6N2O2S2
Standard InCHIKey:  JSPVCJSCSHLERJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H6N2O2S2/c1-9-4-2-12-13-6(4)5(7(9)11)8-3-10/h2-3H,1H3,(H,8,10)
Canonical SMILES:  Cn1c2cssc2c(c1=O)N=CO
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
NPO33537 Saccharothrix algeriensis Species Pseudonocardiaceae Bacteria isolated from a Saharan soil sample Adrar, southwest of Algeria 1992 PMID[20507156]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 2 ug/ml 20507156
NPT1823 Organism Bacillus coagulans Bacillus coagulans MIC = 2 ug/ml 20507156
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 2 ug/ml 20507156
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 3 ug/ml 20507156
NPT3086 Organism Penicillium expansum Penicillium expansum MIC = 3 ug/ml 20507156
NPT5959 Organism Umbelopsis ramanniana Umbelopsis ramanniana MIC = 10 ug/ml 20507156
NPT3685 Organism Fusarium equiseti Fusarium equiseti MIC = 10 ug/ml 20507156
NPT1278 Organism Fusarium culmorum Fusarium culmorum MIC = 10 ug/ml 20507156
NPT564 Organism Listeria monocytogenes Listeria monocytogenes MIC = 20 ug/ml 20507156
NPT637 Organism Fusarium oxysporum Fusarium oxysporum MIC = 30 ug/ml 20507156
NPT19 Organism Escherichia coli Escherichia coli MIC = 40 ug/ml 20507156
NPT1276 Organism Gibberella zeae Gibberella zeae MIC = 40 ug/ml 20507156
NPT2 Others Unspecified MIC = 50 ug/ml 20507156
NPT4083 Organism Gibberella fujikuroi Gibberella fujikuroi MIC = 75 ug/ml 20507156
NPT20 Organism Candida albicans Candida albicans MIC = 75 ug/ml 20507156
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 75 ug/ml 20507156
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC > 100 ug/ml 20507156
NPT1190 Organism Salmonella enterica Salmonella enterica MIC > 100 ug/ml 20507156
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 100 ug/ml 20507156
NPT141 Organism Agrobacterium tumefaciens Agrobacterium tumefaciens MIC > 100 ug/ml 20507156

  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 NPC477864 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
0.8923 High Similarity NPC40598
0.8657 High Similarity NPC316309
0.8286 Intermediate Similarity NPC477862
0.8169 Intermediate Similarity NPC477863
0.6324 Remote Similarity NPC314800

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477864 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
NPD

Structure

External Identifiers

PubChem CID   46848162
ChEMBL   CHEMBL1163541
ZINC  

Physicochemical Properties

Molecular Weight:  213.99
ALogP:  -0.4276
MLogP:  1.57
XLogP:  0.4
# Rotatable Bonds:  3
Polar Surface Area:  103.5
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  13

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