Natural Product: NPC29199

Natural Product ID:  NPC29199
Common Name:   1-Chlorooctadecane
IUPAC Name:   1-chlorooctadecane
Synonyms:  
Molecular Formula:   C18H37Cl
Standard InCHIKey:  VUQPJRPDRDVQMN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
Canonical SMILES:  CCCCCCCCCCCCCCCCCCCl
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
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO29679 Lycii fructus NA NA NA TCMSP*
NPO13103 Radix angelicae biseratae Species Lymnaeidae Eukaryota TCMSP*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO6947 Astilbe chinensis Species Saxifragaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 298.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 674.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3349.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2985.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 841.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 848.9 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 NPC29199 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
0.7083 Intermediate Similarity NPC26229
0.7083 Intermediate Similarity NPC77249
0.7083 Intermediate Similarity NPC239406
0.7083 Intermediate Similarity NPC26974
0.7083 Intermediate Similarity NPC154477
0.6667 Remote Similarity NPC89422
0.6296 Remote Similarity NPC234888
0.625 Remote Similarity NPC227986
0.625 Remote Similarity NPC64370
0.625 Remote Similarity NPC278711
0.625 Remote Similarity NPC136996
0.625 Remote Similarity NPC302327
0.625 Remote Similarity NPC273385
0.625 Remote Similarity NPC82648
0.6071 Remote Similarity NPC47161
0.5833 Remote Similarity NPC224874
0.5667 Remote Similarity NPC172053

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC29199 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   18815
ChEMBL   CHEMBL3187568
ZINC  

Physicochemical Properties

Molecular Weight:  288.26
ALogP:  -3.8008
MLogP:  3.33
XLogP:  10.291
# Rotatable Bonds:  18
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  19

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs