Natural Product: NPC162547

Natural Product ID:  NPC162547
Common Name:   3-Methylsulfanylpropanal
IUPAC Name:   3-methylsulfanylpropanal
Synonyms:   3-Methylsulfanyl-Propionaldehyde
Molecular Formula:   C4H8OS
Standard InCHIKey:  CLUWOWRTHNNBBU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
Canonical SMILES:  CSCCC=O
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
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1314 Individual Protein Methionyl-tRNA synthetase Escherichia coli K-12 Inhibition = 4.7 % 9934462
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 158.5 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 70794.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 73218.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18391.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1949.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 65256.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15355.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 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 NPC162547 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
0.7097 Intermediate Similarity NPC261397
0.6786 Remote Similarity NPC37479
0.6774 Remote Similarity NPC327450
0.6765 Remote Similarity NPC14778
0.6552 Remote Similarity NPC133819
0.6364 Remote Similarity NPC327718
0.6333 Remote Similarity NPC317406
0.6333 Remote Similarity NPC164646
0.6296 Remote Similarity NPC1502
0.6129 Remote Similarity NPC304927
0.6129 Remote Similarity NPC289974
0.5938 Remote Similarity NPC59581
0.575 Remote Similarity NPC329545
0.5641 Remote Similarity NPC325038

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC162547 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   18635
ChEMBL   CHEMBL333298
ZINC  

Physicochemical Properties

Molecular Weight:  104.03
ALogP:  0.5469
MLogP:  1.68
XLogP:  1.2
# Rotatable Bonds:  4
Polar Surface Area:  42.37
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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Biological Activities  
Similar NPs/Drugs