Natural Product: NPC208362

Natural Product ID:  NPC208362
Common Name:   Methylsulfinylsulfanylmethane
IUPAC Name:   methylsulfinylsulfanylmethane
Synonyms:   S-Methylmethane Thiosulfinate
Molecular Formula:   C2H6OS2
Standard InCHIKey:  RRGUMJYEQDVBFP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3
Canonical SMILES:  CSS(=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
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 96060 nM 18024112
NPT858 Cell Line LNCaP Homo sapiens IC50 = 102180 nM 18024112
NPT306 Cell Line PC-3 Homo sapiens IC50 = 165630 nM 18024112
NPT90 Cell Line DU-145 Homo sapiens IC50 = 183630 nM 18024112

  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 NPC208362 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
0.8333 Intermediate Similarity NPC42017
0.7273 Intermediate Similarity NPC194465
0.7143 Intermediate Similarity NPC256853
0.6111 Remote Similarity NPC476549
0.5789 Remote Similarity NPC476548
0.5789 Remote Similarity NPC326758
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 NPC208362 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
0.8333 Intermediate Similarity NPD7378 Approved

Structure

External Identifiers

PubChem CID   95200
ChEMBL   CHEMBL403038
ZINC  

Physicochemical Properties

Molecular Weight:  109.99
ALogP:  0.274
MLogP:  1.35
XLogP:  -0.463
# Rotatable Bonds:  3
Polar Surface Area:  61.58
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

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Similar NPs/Drugs