Natural Product: NPC85721

Natural Product ID:  NPC85721
Common Name:   2-Mercaptoethanol
IUPAC Name:   2-sulfanylethanol
Synonyms:   2-Mercaptoethanol; Beta-Mercaptoethanol
Molecular Formula:   C2H6OS
Standard InCHIKey:  DGVVWUTYPXICAM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
Canonical SMILES:  OCCS
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
NPO17751 Rhizoma wenyujin concisum NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 91 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 100 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 84 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 74 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 99 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 66 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 96 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 97 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 55 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 90 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 41 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 87 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 89 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 36 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 84 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 86 % 18295485

  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 NPC85721 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
0.7826 Intermediate Similarity NPC317406
0.6667 Remote Similarity NPC261397
0.6552 Remote Similarity NPC317060
0.65 Remote Similarity NPC2724
0.6429 Remote Similarity NPC327718
0.6 Remote Similarity NPC202651
0.5909 Remote Similarity NPC149567
0.5714 Remote Similarity NPC320704
0.5652 Remote Similarity NPC34153
0.5652 Remote Similarity NPC311000

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC85721 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
0.8261 Intermediate Similarity NPD8231 Approved
0.6 Remote Similarity NPD8228 Approved
0.5909 Remote Similarity NPD7374 Approved
0.5652 Remote Similarity NPD8223 Approved

Structure

External Identifiers

PubChem CID   1567
ChEMBL   CHEMBL254951
ZINC  

Physicochemical Properties

Molecular Weight:  78.01
ALogP:  0.0739
MLogP:  1.46
XLogP:  0.173
# Rotatable Bonds:  3
Polar Surface Area:  59.03
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  4

Download Data

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Similar NPs/Drugs