Natural Product: NPC194465

Natural Product ID:  NPC194465
Common Name:   (Methyldisulfanyl)Methane
IUPAC Name:   (methyldisulfanyl)methane
Synonyms:  
Molecular Formula:   C2H6S2
Standard InCHIKey:  WQOXQRCZOLPYPM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
Canonical SMILES:  CSSC
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
NPO29541 Allii tuberosi semen NA NA NA TCMSP*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO667 Bulbus allii fistulosi NA NA NA TCMID*
NPO11045 Paederia scandens Species Rubiaceae Eukaryota TCMID*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota TCMID*
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota TCMID*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCMID*
NPO11014 Allium tuberosum Species Amaryllidaceae Eukaryota TCMID*
NPO11014 Allium tuberosum Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO2055 Berberis integerrima Species Berberidaceae Eukaryota UNPD*
NPO11014 Allium tuberosum Species Amaryllidaceae Eukaryota HerDing*
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[19167006]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota HerDing*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota HerDing*
NPO10434 Rhodospirillum rubrum Species Rhodospirillaceae Bacteria UNPD*
NPO9952 Isoplexis sceptrum Species Plantaginaceae Eukaryota UNPD*
NPO8817 Herbertus sakuraii Species Herbertaceae Eukaryota UNPD*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota UNPD*
NPO1625 Ovibos moschatus Species Bovidae Eukaryota UNPD*
NPO11481 Elephantopus angustifolius Species Asteraceae Eukaryota UNPD*
NPO3186 Loranthus parasiticus Species Loranthaceae Eukaryota UNPD*
NPO13017 Sarcocephalus latifolius Species Rubiaceae Eukaryota UNPD*
NPO8146 Aniba megaphylla Species Lauraceae Eukaryota UNPD*
NPO4177 Libocedrus decurrens Species Cupressaceae Eukaryota UNPD*
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*
NPO7565 Allium azureum ledeb Species Amaryllidaceae Eukaryota TCMSP*
NPO29543 Raphani semen NA NA NA TCMSP*
NPO24940 Allii sativi bulbus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 631 nM PubChem BioAssay data set
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 1.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 246.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 44181 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2764 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24633.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61877.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22143 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 62407.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69427.5 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 55620.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77898.9 nM PubChem BioAssay data set

  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 NPC194465 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
0.7273 Intermediate Similarity NPC208362
0.7273 Intermediate Similarity NPC268218
0.5833 Remote Similarity NPC42017

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC194465 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
0.5833 Remote Similarity NPD7378 Approved

Structure

External Identifiers

PubChem CID   12232
ChEMBL   CHEMBL1347061
ZINC  

Physicochemical Properties

Molecular Weight:  93.99
ALogP:  1.3858
MLogP:  1.46
XLogP:  1.566
# Rotatable Bonds:  3
Polar Surface Area:  50.6
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

Download Data

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Biological Activities  
Similar NPs/Drugs