Natural Product: NPC256853

Natural Product ID:  NPC256853
Common Name:   Methanesulfonylmethane
IUPAC Name:   methylsulfonylmethane
Synonyms:   Methanesulfonylmethane
Molecular Formula:   C2H6O2S
Standard InCHIKey:  HHVIBTZHLRERCL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
Canonical SMILES:  CS(=O)(=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
NPO29515 Laurus nobilis Species Lauraceae Eukaryota UNPD*
NPO29105 Meconopsis punicea Species Papaveraceae Eukaryota UNPD*
NPO24627 Chondromyces robustus Species Polyangiaceae Bacteria UNPD*
NPO29118 Euonymus alatus Species Celastraceae Eukaryota UNPD*
NPO29212 Tanaecium jaroba Species Bignoniaceae Eukaryota UNPD*
NPO29303 Salvia multicaulis Species Lamiaceae Eukaryota UNPD*
NPO29323 Glaucium leiocarpum Species Papaveraceae Eukaryota UNPD*
NPO29050 Lemnalia nitida Species Nephtheidae Eukaryota UNPD*
NPO22397 Equiseti hiemalis herba NA NA NA TCMSP*
NPO20568 Hyperici japonici herber NA NA NA TCMSP*
NPO3330 Capsellae herba NA NA NA TCMSP*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO28574 Oroxylum indicum Species Bignoniaceae Eukaryota TM-MC*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*
NPO10084 Equisetum hyemale Species Equisetaceae Eukaryota TCMID*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TCMID*
NPO28876 Narcissus cyclamineus Species Amaryllidaceae Eukaryota UNPD*
NPO29391 Papaver bracteatum Species Papaveraceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-015-0840-5]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[15996001]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[18502700]
NPO30744 Equisetum hiemale Species Equisetaceae Eukaryota TCM_Taiwan*
NPO30744 Equisetum hiemale Species Equisetaceae Eukaryota HerDing*

  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 = 28000000 nM 4032433
NPT1722 Individual Protein Choline acetylase Rattus norvegicus Ki = 260000000 nM 4032433
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 102.71 % 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 115.06 % 23571415
NPT2 Others Unspecified Potency 1995.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4466.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4327.7 nM PubChem BioAssay data set
NPT2607 Individual Protein Cereblon isoform 4 Magnetospirillum gryphiswaldense IC50 = 10000000 nM 26730808
NPT2608 Individual Protein Protein cereblon Homo sapiens IC50 = 181000000 nM 26730808
NPT2 Others Unspecified IC50 = 361000000 nM 26730808
NPT2 Others Unspecified IC50 = 737000000 nM 26730808
NPT2607 Individual Protein Cereblon isoform 4 Magnetospirillum gryphiswaldense Ki = 5690000 nM 26730808
NPT2608 Individual Protein Protein cereblon Homo sapiens Ki = 137490000 nM 26730808
NPT2 Others Unspecified Ki = 312200000 nM 26730808
NPT2 Others Unspecified Ki = 664460000 nM 26730808

  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 NPC256853 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 NPC42017
0.7143 Intermediate Similarity NPC208362
0.6875 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 NPC256853 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
0.8462 Intermediate Similarity NPD7378 Approved
0.6667 Remote Similarity NPD9751 Phase 1

Structure

External Identifiers

PubChem CID   6213
ChEMBL   CHEMBL25028
ZINC  

Physicochemical Properties

Molecular Weight:  94.01
ALogP:  -0.2206
MLogP:  1.35
XLogP:  0.09
# Rotatable Bonds:  2
Polar Surface Area:  42.52
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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