Natural Product: NPC476548

Natural Product ID:  NPC476548
Common Name:   1-methylsulfanylsulfinylbutane
IUPAC Name:   1-methylsulfanylsulfinylbutane
Synonyms:   S-Methyl N-Butanethiosulfinate
Molecular Formula:   C5H12OS2
Standard InCHIKey:  FHZCERVLGUGKEY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12OS2/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3
Canonical SMILES:  CCCCS(=O)SC
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
NPO8374 Allium siculum Species Amaryllidaceae Eukaryota bulb PMID[12141853]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 0 mm 12141853
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 30 mm 12141853
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 34 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 8 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 30 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 38 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 0 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 0 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 22 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 24 mm 12141853
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 0 mm 12141853
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 8 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 0 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 12 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 14 mm 12141853
NPT2923 Organism Klebsiella pneumoniae subsp. pneumoniae Klebsiella pneumoniae subsp. pneumoniae IZ = 0 mm 12141853
NPT2923 Organism Klebsiella pneumoniae subsp. pneumoniae Klebsiella pneumoniae subsp. pneumoniae IZ = 16 mm 12141853
NPT2923 Organism Klebsiella pneumoniae subsp. pneumoniae Klebsiella pneumoniae subsp. pneumoniae IZ = 18 mm 12141853

  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 NPC476548 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
1.0 High Similarity NPC326758
0.9474 High Similarity NPC476549
0.9048 High Similarity NPC476550
0.76 Intermediate Similarity NPC46648
0.75 Intermediate Similarity NPC239277
0.72 Intermediate Similarity NPC2088
0.7143 Intermediate Similarity NPC254529
0.65 Remote Similarity NPC264395
0.65 Remote Similarity NPC49871
0.6364 Remote Similarity NPC266796
0.6207 Remote Similarity NPC168614
0.6207 Remote Similarity NPC204251
0.6 Remote Similarity NPC142438
0.5938 Remote Similarity NPC292366
0.5938 Remote Similarity NPC171713
0.5938 Remote Similarity NPC105023
0.5909 Remote Similarity NPC196982
0.5789 Remote Similarity NPC208362
0.56 Remote Similarity NPC220140
0.56 Remote Similarity NPC184203

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476548 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
0.7083 Intermediate Similarity NPD8552 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD8550 Phase 3
0.6957 Remote Similarity NPD8229 Phase 3
0.68 Remote Similarity NPD8227 Approved
0.68 Remote Similarity NPD8230 Phase 3
0.6538 Remote Similarity NPD8551 Phase 3
0.6522 Remote Similarity NPD7375 Approved
0.6522 Remote Similarity NPD7377 Approved
0.6 Remote Similarity NPD7376 Approved

Structure

External Identifiers

PubChem CID   10012106
ChEMBL   CHEMBL446493
ZINC  

Physicochemical Properties

Molecular Weight:  152.03
ALogP:  -0.3414
MLogP:  1.68
XLogP:  0.822
# Rotatable Bonds:  6
Polar Surface Area:  61.58
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

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Similar NPs/Drugs