Natural Product: NPC476549

Natural Product ID:  NPC476549
Common Name:   1-methylsulfinylsulfanylbutane
IUPAC Name:   1-methylsulfinylsulfanylbutane
Synonyms:   S-N-Butyl Methanethiosulfinate
Molecular Formula:   C5H12OS2
Standard InCHIKey:  CNIVRPRPTZFKJH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3
Canonical SMILES:  CCCCSS(=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
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 = 22 mm 12141853
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 28 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 0 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 20 mm 12141853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 26 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 0 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 16 mm 12141853
NPT2710 Organism Streptococcus agalactiae Streptococcus agalactiae IZ = 24 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 0 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 14 mm 12141853
NPT19 Organism Escherichia coli Escherichia coli IZ = 20 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 = 12 mm 12141853
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia IZ = 17 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 = 12 mm 12141853
NPT2923 Organism Klebsiella pneumoniae subsp. pneumoniae Klebsiella pneumoniae subsp. pneumoniae IZ = 20 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 NPC476549 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
0.9474 High Similarity NPC476548
0.9474 High Similarity NPC326758
0.8571 High Similarity NPC476550
0.7895 Intermediate Similarity NPC239277
0.75 Intermediate Similarity NPC254529
0.72 Intermediate Similarity NPC46648
0.6842 Remote Similarity NPC264395
0.6842 Remote Similarity NPC49871
0.68 Remote Similarity NPC2088
0.6667 Remote Similarity NPC266796
0.625 Remote Similarity NPC142438
0.619 Remote Similarity NPC196982
0.6111 Remote Similarity NPC208362
0.5862 Remote Similarity NPC204251
0.5862 Remote Similarity NPC168614
0.5833 Remote Similarity NPC184203
0.5833 Remote Similarity NPC220140
0.5625 Remote Similarity NPC292366
0.5625 Remote Similarity NPC171713
0.5625 Remote Similarity NPC105023

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476549 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 NPD8550 Phase 3
0.6667 Remote Similarity NPD8552 Clinical (unspecified phase)
0.6522 Remote Similarity NPD8229 Phase 3
0.64 Remote Similarity NPD8227 Approved
0.64 Remote Similarity NPD8230 Phase 3
0.6154 Remote Similarity NPD8551 Phase 3
0.6087 Remote Similarity NPD7377 Approved
0.6087 Remote Similarity NPD7375 Approved
0.5714 Remote Similarity NPD9054 Approved
0.56 Remote Similarity NPD7376 Approved

Structure

External Identifiers

PubChem CID   11073618
ChEMBL   CHEMBL454432
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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