Natural Product: NPC178306

Natural Product ID:  NPC178306
Common Name:   1-Hexene
IUPAC Name:   hex-1-ene
Synonyms:   1-Hexene
Molecular Formula:   C6H12
Standard InCHIKey:  LIKMAJRDDDTEIG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
Canonical SMILES:  CCCCC=C
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
NPO3853 Aspidosperma subincanum Species Apocynaceae Eukaryota UNPD*
NPO5196 Eupatorium argentinum Species Asteraceae Eukaryota UNPD*
NPO471 Ardisia neriifolia Species Primulaceae Eukaryota UNPD*
NPO3597 Rheedia acuminata Species Clusiaceae Eukaryota UNPD*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TCMID*
NPO4795.1 Prunus armeniaca var. ansu Varieties Rosaceae Eukaryota TCMID*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota HerDing*
NPO4795.1 Prunus armeniaca var. ansu Varieties Rosaceae Eukaryota HerDing*
NPO7569 Guatteria boliviana Species Annonaceae Eukaryota UNPD*
NPO6729 Juniperus brevifolia Species Cupressaceae Eukaryota UNPD*
NPO4823 Psiadia dentata Species Asteraceae Eukaryota UNPD*
NPO5155 Peritassa compta Species Celastraceae Eukaryota UNPD*
NPO6092 Symphyocladia latiuscula Species Rhodomelaceae Eukaryota UNPD*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota UNPD*
NPO19948 Neolentinus lepideus Species Gloeophyllaceae Eukaryota UNPD*
NPO3699 Acacia aulacocarpa Species Fabaceae Eukaryota UNPD*
NPO8418 Anemone flaccida Species Ranunculaceae Eukaryota UNPD*
NPO6237 Cryptocarya aschersoniana Species Lauraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 14125.4 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 281.8 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 NPC178306 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
0.9474 High Similarity NPC225855
0.8947 High Similarity NPC33192
0.8261 Intermediate Similarity NPC88325
0.7917 Intermediate Similarity NPC31891
0.7917 Intermediate Similarity NPC266539
0.7917 Intermediate Similarity NPC287191
0.7917 Intermediate Similarity NPC266144
0.7727 Intermediate Similarity NPC96619
0.75 Intermediate Similarity NPC38513
0.7308 Intermediate Similarity NPC179103
0.7308 Intermediate Similarity NPC76765
0.7308 Intermediate Similarity NPC138325
0.7037 Intermediate Similarity NPC34671
0.7037 Intermediate Similarity NPC138113
0.6786 Remote Similarity NPC60288
0.6552 Remote Similarity NPC151719
0.6552 Remote Similarity NPC206088
0.6552 Remote Similarity NPC66577
0.6429 Remote Similarity NPC123965
0.6429 Remote Similarity NPC115959
0.6296 Remote Similarity NPC10183
0.6207 Remote Similarity NPC16561
0.6129 Remote Similarity NPC305759
0.6129 Remote Similarity NPC173592
0.6129 Remote Similarity NPC99088
0.6071 Remote Similarity NPC262789
0.6071 Remote Similarity NPC288991
0.6071 Remote Similarity NPC64176
0.6 Remote Similarity NPC3649
0.6 Remote Similarity NPC471327
0.6 Remote Similarity NPC100879
0.6 Remote Similarity NPC196831
0.6 Remote Similarity NPC142438
0.5938 Remote Similarity NPC182392
0.5862 Remote Similarity NPC155900
0.5806 Remote Similarity NPC13217
0.5806 Remote Similarity NPC213749
0.5758 Remote Similarity NPC282119
0.5758 Remote Similarity NPC79544
0.5714 Remote Similarity NPC19070
0.5714 Remote Similarity NPC51067
0.5714 Remote Similarity NPC179860
0.5714 Remote Similarity NPC225191
0.5625 Remote Similarity NPC62779
0.5625 Remote Similarity NPC81989
0.56 Remote Similarity NPC184203
0.56 Remote Similarity NPC220140

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC178306 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
0.5769 Remote Similarity NPD8834 Discontinued

Structure

External Identifiers

PubChem CID   11597
ChEMBL   CHEMBL1548726
ZINC  

Physicochemical Properties

Molecular Weight:  84.09
ALogP:  0.4384
MLogP:  2.12
XLogP:  3.388
# Rotatable Bonds:  4
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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