Natural Product: NPC266796

Natural Product ID:  NPC266796
Common Name:   Hexanethiol
IUPAC Name:   hexane-1-thiol
Synonyms:   Hexane-1-Thiol
Molecular Formula:   C6H14S
Standard InCHIKey:  PMBXCGGQNSVESQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Canonical SMILES:  CCCCCCS
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
NPO9002 Herba patriniae NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1250 Individual Protein Macrophage migration inhibitory factor Homo sapiens IC50 = 17400000 nM 11170644

  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 NPC266796 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
0.8235 Intermediate Similarity NPC264395
0.8235 Intermediate Similarity NPC49871
0.7368 Intermediate Similarity NPC239277
0.7 Intermediate Similarity NPC254529
0.6667 Remote Similarity NPC476549
0.65 Remote Similarity NPC196982
0.6471 Remote Similarity NPC150271
0.6364 Remote Similarity NPC476548
0.6364 Remote Similarity NPC326758
0.5882 Remote Similarity NPC187095
0.5833 Remote Similarity NPC476550
0.5833 Remote Similarity NPC142438
0.5789 Remote Similarity NPC98925

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC266796 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   8106
ChEMBL   CHEMBL153339
ZINC  

Physicochemical Properties

Molecular Weight:  118.08
ALogP:  -0.5781
MLogP:  2.01
XLogP:  3.37
# Rotatable Bonds:  6
Polar Surface Area:  38.8
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs