Natural Product: NPC7777

Natural Product ID:  NPC7777
Common Name:   Biphenyl
IUPAC Name:   cyclohexylcyclohexane
Synonyms:  
Molecular Formula:   C12H22
Standard InCHIKey:  WVIIMZNLDWSIRH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
Canonical SMILES:  C1CCC(CC1)C1CCCCC1
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
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota HerDing*
NPO29543 Raphani semen NA NA NA TCMSP*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO7569 Guatteria boliviana Species Annonaceae Eukaryota UNPD*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TCMID*
NPO4823 Psiadia dentata Species Asteraceae Eukaryota UNPD*
NPO3853 Aspidosperma subincanum Species Apocynaceae Eukaryota UNPD*
NPO5196 Eupatorium argentinum Species Asteraceae Eukaryota UNPD*
NPO3699 Acacia aulacocarpa Species Fabaceae Eukaryota UNPD*
NPO6729 Juniperus brevifolia Species Cupressaceae Eukaryota UNPD*
NPO6237 Cryptocarya aschersoniana Species Lauraceae Eukaryota UNPD*
NPO8418 Anemone flaccida Species Ranunculaceae Eukaryota UNPD*
NPO5155 Peritassa compta Species Celastraceae Eukaryota UNPD*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota UNPD*
NPO6092 Symphyocladia latiuscula Species Rhodomelaceae Eukaryota UNPD*
NPO471 Ardisia neriifolia Species Primulaceae Eukaryota UNPD*
NPO19948 Neolentinus lepideus Species Gloeophyllaceae Eukaryota UNPD*
NPO3597 Rheedia acuminata Species Clusiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 1.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24336.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38895.2 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 NPC7777 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
0.9231 High Similarity NPC133792
0.8077 Intermediate Similarity NPC27501
0.8077 Intermediate Similarity NPC14312
0.7143 Intermediate Similarity NPC172053
0.6579 Remote Similarity NPC103290
0.641 Remote Similarity NPC193180
0.5897 Remote Similarity NPC45270
0.5897 Remote Similarity NPC135077
0.5897 Remote Similarity NPC59570
0.5897 Remote Similarity NPC227632
0.5897 Remote Similarity NPC62086
0.5897 Remote Similarity NPC215118
0.5897 Remote Similarity NPC78551
0.5854 Remote Similarity NPC192529
0.5814 Remote Similarity NPC14552
0.5714 Remote Similarity NPC313795
0.561 Remote Similarity NPC105246
0.561 Remote Similarity NPC190232
0.56 Remote Similarity NPC224874

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC7777 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
0.6154 Remote Similarity NPD347 Approved
0.6154 Remote Similarity NPD346 Approved
0.5714 Remote Similarity NPD871 Approved
0.5714 Remote Similarity NPD873 Approved
0.561 Remote Similarity NPD1799 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7094
ChEMBL   CHEMBL1231413
ZINC  

Physicochemical Properties

Molecular Weight:  166.17
ALogP:  -1.3178
MLogP:  2.78
XLogP:  6.366
# Rotatable Bonds:  1
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  12

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs