Natural Product: NPC27501

Natural Product ID:  NPC27501
Common Name:   Butylcyclohexane
IUPAC Name:   butylcyclohexane
Synonyms:   Butyl-Cyclohexane
Molecular Formula:   C10H20
Standard InCHIKey:  GGBJHURWWWLEQH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3
Canonical SMILES:  CCCCC1CCCCC1
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
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota HerDing*
NPO16741 Codonopsis pilosula Species Campanulaceae Eukaryota HerDing*
NPO489 Codonopsis radix Species Campanulaceae Eukaryota TCMSP*
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota TCMID*
NPO16741 Codonopsis pilosula Species Campanulaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 55000 nM 15916432

  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 NPC27501 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 NPC14312
0.8077 Intermediate Similarity NPC133792
0.8077 Intermediate Similarity NPC7777
0.8 Intermediate Similarity NPC172053
0.6818 Remote Similarity NPC82648
0.6818 Remote Similarity NPC278711
0.6818 Remote Similarity NPC227986
0.6818 Remote Similarity NPC136996
0.6818 Remote Similarity NPC64370
0.6818 Remote Similarity NPC302327
0.6818 Remote Similarity NPC273385
0.6667 Remote Similarity NPC59846
0.6667 Remote Similarity NPC252008
0.6522 Remote Similarity NPC89422
0.6364 Remote Similarity NPC224874
0.6364 Remote Similarity NPC110911
0.625 Remote Similarity NPC77249
0.625 Remote Similarity NPC154477
0.625 Remote Similarity NPC26974
0.625 Remote Similarity NPC239406
0.625 Remote Similarity NPC26229
0.5946 Remote Similarity NPC78551
0.5946 Remote Similarity NPC59570
0.5946 Remote Similarity NPC45270
0.5946 Remote Similarity NPC227632
0.5946 Remote Similarity NPC215118
0.5946 Remote Similarity NPC62086
0.5946 Remote Similarity NPC135077
0.5909 Remote Similarity NPC98925
0.5833 Remote Similarity NPC139717
0.5833 Remote Similarity NPC152459
0.5833 Remote Similarity NPC297643
0.5833 Remote Similarity NPC229262
0.5789 Remote Similarity NPC103290
0.5714 Remote Similarity NPC328441
0.5641 Remote Similarity NPC105246
0.5641 Remote Similarity NPC190232
0.5641 Remote Similarity NPC193180
0.5625 Remote Similarity NPC321646

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC27501 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
0.5641 Remote Similarity NPD390 Approved
0.5641 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5641 Remote Similarity NPD718 Approved

Structure

External Identifiers

PubChem CID   15506
ChEMBL   CHEMBL192820
ZINC  

Physicochemical Properties

Molecular Weight:  140.16
ALogP:  -0.928
MLogP:  2.56
XLogP:  5.629
# Rotatable Bonds:  4
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  10

Download Data

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Biological Activities  
Similar NPs/Drugs