Natural Product: NPC476550

Natural Product ID:  NPC476550
Common Name:   1-butylsulfinylsulfanylbutane
IUPAC Name:   1-butylsulfinylsulfanylbutane
Synonyms:  
Molecular Formula:   C8H18OS2
Standard InCHIKey:  XSHPYKKTJQSNFE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H18OS2/c1-3-5-7-10-11(9)8-6-4-2/h3-8H2,1-2H3
Canonical SMILES:  CCCCSS(=O)CCCC
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 = 8 mm 12141853
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 34 mm 12141853
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 40 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 10 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 34 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 38 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 0 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 30 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 34 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 0 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 10 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 16 mm 12141853
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 0 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 0 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 8 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 16 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 = 8 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 NPC476550 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
0.9048 High Similarity NPC476548
0.9048 High Similarity NPC326758
0.8571 High Similarity NPC476549
0.8095 Intermediate Similarity NPC254529
0.7037 Intermediate Similarity NPC46648
0.6818 Remote Similarity NPC239277
0.6667 Remote Similarity NPC2088
0.6333 Remote Similarity NPC168614
0.6333 Remote Similarity NPC204251
0.5909 Remote Similarity NPC49871
0.5909 Remote Similarity NPC264395
0.5882 Remote Similarity NPC277288
0.5833 Remote Similarity NPC266796

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476550 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
0.6538 Remote Similarity NPD8552 Clinical (unspecified phase)
0.6538 Remote Similarity NPD8550 Phase 3
0.64 Remote Similarity NPD8229 Phase 3
0.6296 Remote Similarity NPD8230 Phase 3
0.6296 Remote Similarity NPD8227 Approved
0.6071 Remote Similarity NPD8551 Phase 3
0.6 Remote Similarity NPD7375 Approved
0.6 Remote Similarity NPD7377 Approved

Structure

External Identifiers

PubChem CID   10420162
ChEMBL   CHEMBL442627
ZINC  

Physicochemical Properties

Molecular Weight:  194.08
ALogP:  -0.9568
MLogP:  2.01
XLogP:  2.107
# Rotatable Bonds:  9
Polar Surface Area:  61.58
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  11

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