Natural Product: NPC180872

Natural Product ID:  NPC180872
Common Name:   Erysolin
IUPAC Name:   1-isothiocyanato-4-methylsulfonylbutane
Synonyms:  
Molecular Formula:   C6H11NO2S2
Standard InCHIKey:  WNCZPWWLBZOFJL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3
Canonical SMILES:  S=C=NCCCCS(=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
NPO18493 Erysimum perofskianum Species Brassicaceae Eukaryota TCM_Taiwan*
NPO29910 Cardaria draba NA NA NA TCM_Taiwan*
NPO5510 Lepidium draba Species Brassicaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 39810.7 nM PubChem BioAssay data set
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 12589.3 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18356.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29092.9 nM PubChem BioAssay data set
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 108.59 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 72.62 % 23571415

  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 NPC180872 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
0.9412 High Similarity NPC171713
0.9412 High Similarity NPC292366
0.9412 High Similarity NPC105023
0.8889 High Similarity NPC140734
0.8421 Intermediate Similarity NPC149602
0.7941 Intermediate Similarity NPC172064
0.7368 Intermediate Similarity NPC266113
0.7 Intermediate Similarity NPC235767
0.6667 Remote Similarity NPC205586
0.6176 Remote Similarity NPC245814
0.5833 Remote Similarity NPC106203

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC180872 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
0.6512 Remote Similarity NPD8806 Approved
0.6512 Remote Similarity NPD58 Approved
0.5909 Remote Similarity NPD629 Approved
0.561 Remote Similarity NPD8233 Phase 3

Structure

External Identifiers

PubChem CID   3080557
ChEMBL   CHEMBL1600484
ZINC  

Physicochemical Properties

Molecular Weight:  193.02
ALogP:  -0.8356
MLogP:  1.57
XLogP:  1.983
# Rotatable Bonds:  6
Polar Surface Area:  86.97
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  11

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs