Natural Product: NPC42017

Natural Product ID:  NPC42017
Common Name:   Dimethyl Sulfoxide
IUPAC Name:   methylsulfinylmethane
Synonyms:   Dimethyl Sulfoxide; DMSO; Domoso; Infiltrina; Rimso 50; Rimso-50; SQ-9453; Syntexan
Molecular Formula:   C2H6OS
Standard InCHIKey:  IAZDPXIOMUYVGZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
Canonical SMILES:  CS(=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
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[15996001]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1722 Individual Protein Choline acetylase Rattus norvegicus Ki = 25000000 nM 4032433
NPT1075 Individual Protein Kappa opioid receptor Cavia porcellus Inhibition = 4 % 9857089
NPT2 Others Unspecified Inhibition = 67.7 % 12036364
NPT2 Others Unspecified Inhibition = 13.6 % 12036364
NPT2 Others Unspecified Inhibition = 19 % 12036364
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 2.8 % 9873700
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 648000000 nM 12477349
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 541000000 nM 12477349
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 610000000 nM 12477349
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 650000000 nM 12477349
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 783000000 nM 12477349
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 921000000 nM 12477349
NPT2814 Individual Protein Insulin-like growth factor binding protein 5 Homo sapiens Kd = 719000000 nM 12477349
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Inhibition = 0 mm 15686887
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition = 0 mm 15686887
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 0 mm 15686887
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi Inhibition = 0 % 15713399
NPT397 Cell Line NCI-H460 Homo sapiens Activity = 55.1 % 21138784
NPT397 Cell Line NCI-H460 Homo sapiens Activity = 28.8 % 21138784
NPT397 Cell Line NCI-H460 Homo sapiens Activity = 16.1 % 21138784
NPT397 Cell Line NCI-H460 Homo sapiens Activity = 12.2 % 21138784
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency 19952623.1 nM PubChem BioAssay data set
NPT2816 Individual Protein Bromodomain-containing protein 4 Homo sapiens IC50 = 280000000 nM 10.1039/C3MD00291H
NPT2 Others Unspecified Potency 6859 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Activity = 0.00021 nM 281531
NPT2 Others Unspecified Activity = 60 % 281531
NPT2 Others Unspecified Activity = 80 % 281531
NPT2 Others Unspecified Activity = 31.2 ug 281531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 250 uL/ml 27259400
NPT19 Organism Escherichia coli Escherichia coli MIC = 125 uL/ml 27259400
NPT2 Others Unspecified IC50 = 223000 nM 27108400
NPT2 Others Unspecified IC50 = 108000 nM 27108400
NPT2 Others Unspecified IC50 = 119000 nM 27108400
NPT71 Cell Line HEK293 Homo sapiens IC50 = 232000 nM 27108400
NPT2 Others Unspecified IC50 = 229000 nM 27108400
NPT2 Others Unspecified Ratio IC50 = 2.15 27108400
NPT2 Others Unspecified Ratio IC50 = 1.03 27108400

  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 NPC42017 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
0.8462 Intermediate Similarity NPC256853
0.8333 Intermediate Similarity NPC208362
0.5833 Remote Similarity NPC194465
0.5714 Remote Similarity NPC268218
0.5625 Remote Similarity NPC323500

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC42017 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
1.0 High Similarity NPD7378 Approved

Structure

External Identifiers

PubChem CID   679
ChEMBL   CHEMBL504
ZINC  

Physicochemical Properties

Molecular Weight:  78.01
ALogP:  -0.3166
MLogP:  1.46
XLogP:  -0.718
# Rotatable Bonds:  2
Polar Surface Area:  36.28
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs