Natural Product: NPC474048

Natural Product ID:  NPC474048
Common Name:   Sodium Hexyl Sulfate
IUPAC Name:   sodium;hexyl sulfate
Synonyms:   Sodium Hexyl Sulfate
Molecular Formula:   C6H14O4S.Na
Standard InCHIKey:  WSVLUYNDHYCZGD-UHFFFAOYSA-M
Standard InCHI:  InChI=1S/C6H14O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
Canonical SMILES:  CCCCCCOS(=O)(=O)[O-].[Na+]
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
NPO23405 Sidnyum turbinatum NA NA NA Mediterranean PMID[11430005]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3470 Cell Line WEHI-164 Mus musculus IC50 = 150 ug/ml 16499322

  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 NPC474048 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
0.8276 Intermediate Similarity NPC272426
0.7742 Intermediate Similarity NPC474120
0.7742 Intermediate Similarity NPC474089
0.75 Intermediate Similarity NPC171090
0.6857 Remote Similarity NPC469712
0.6857 Remote Similarity NPC473568
0.6857 Remote Similarity NPC469714
0.6786 Remote Similarity NPC213764
0.6786 Remote Similarity NPC275462
0.6667 Remote Similarity NPC159398
0.6154 Remote Similarity NPC474125
0.6154 Remote Similarity NPC474126
0.6129 Remote Similarity NPC279895
0.6071 Remote Similarity NPC52403
0.6061 Remote Similarity NPC40965
0.6 Remote Similarity NPC560
0.5938 Remote Similarity NPC110884
0.5882 Remote Similarity NPC322892
0.5882 Remote Similarity NPC147054
0.5862 Remote Similarity NPC199270
0.5806 Remote Similarity NPC248233
0.5758 Remote Similarity NPC24506
0.5758 Remote Similarity NPC236797
0.5758 Remote Similarity NPC112242
0.5758 Remote Similarity NPC163556
0.5758 Remote Similarity NPC147096
0.5758 Remote Similarity NPC225783
0.5758 Remote Similarity NPC185041
0.5714 Remote Similarity NPC154396
0.5714 Remote Similarity NPC57499
0.5714 Remote Similarity NPC286498
0.5667 Remote Similarity NPC232554
0.5625 Remote Similarity NPC159845
0.5625 Remote Similarity NPC325345

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474048 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
0.8276 Intermediate Similarity NPD1461 Approved
0.8276 Intermediate Similarity NPD907 Approved
0.8276 Intermediate Similarity NPD908 Approved
0.6667 Remote Similarity NPD9054 Approved
0.6486 Remote Similarity NPD1460 Approved
0.6207 Remote Similarity NPD8797 Approved
0.6154 Remote Similarity NPD1462 Approved
0.6 Remote Similarity NPD8548 Clinical (unspecified phase)
0.5676 Remote Similarity NPD9215 Approved
0.5625 Remote Similarity NPD8988 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   23678858
ChEMBL   CHEMBL459167
ZINC  

Physicochemical Properties

Molecular Weight:  181.05
ALogP:  -2.276
MLogP:  1.57
XLogP:  0.692
# Rotatable Bonds:  8
Polar Surface Area:  74.81
# H-Bond Aceptor:  4
# 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