Natural Product: NPC264395

Natural Product ID:  NPC264395
Common Name:   Propane-2-Thiol
IUPAC Name:   propane-2-thiol
Synonyms:  
Molecular Formula:   C3H8S
Standard InCHIKey:  KJRCEJOSASVSRA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
Canonical SMILES:  CC(S)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
NPO21080 Solanum lycopersicum Species Solanaceae Eukaryota TCMID*
NPO4359 Solanum tuberosum Species Solanaceae Eukaryota TCMID*
NPO22210 Allium ampeloprasum Species Amaryllidaceae Eukaryota TCMID*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota TCMID*
NPO4934 Phaseolus vulgaris Species Fabaceae Eukaryota TCMID*
NPO11043 Pisum sativum Species Fabaceae Eukaryota TCMID*
NPO11043 Pisum sativum Species Fabaceae Eukaryota HerDing*
NPO22210 Allium ampeloprasum Species Amaryllidaceae Eukaryota HerDing*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota HerDing*
NPO31303 Solanum lycopersicum Species Solanaceae Eukaryota HerDing*
NPO4359 Solanum tuberosum Species Solanaceae Eukaryota TCM_Taiwan*
NPO4359 Solanum tuberosum Species Solanaceae Eukaryota HerDing*
NPO4934 Phaseolus vulgaris Species Fabaceae Eukaryota HerDing*
NPO667 Bulbus allii fistulosi NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 74978 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 NPC264395 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
1.0 High Similarity NPC49871
0.8235 Intermediate Similarity NPC266796
0.7647 Intermediate Similarity NPC239277
0.7222 Intermediate Similarity NPC254529
0.6842 Remote Similarity NPC476549
0.6667 Remote Similarity NPC196982
0.65 Remote Similarity NPC476548
0.65 Remote Similarity NPC326758
0.5909 Remote Similarity NPC476550
0.5909 Remote Similarity NPC142438

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC264395 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
NPD

Structure

External Identifiers

PubChem CID   6364
ChEMBL   CHEMBL1897156
ZINC  

Physicochemical Properties

Molecular Weight:  76.03
ALogP:  0.5632
MLogP:  1.68
XLogP:  1.602
# Rotatable Bonds:  3
Polar Surface Area:  38.8
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs