Natural Product: NPC278711

Natural Product ID:  NPC278711
Common Name:   Octane
IUPAC Name:   octane
Synonyms:   N-Octane; Octane
Molecular Formula:   C8H18
Standard InCHIKey:  TVMXDCGIABBOFY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Canonical SMILES:  CCCCCCCC
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
NPO13478 Scorzonera pseudodivaricata Species Asteraceae Eukaryota UNPD*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota UNPD*
NPO2398 Millettia erythrocalyx Species Fabaceae Eukaryota UNPD*
NPO11848 Lemaireocereus griseus Species Cactaceae Eukaryota UNPD*
NPO6360 Xenoacremonium recifei Species Nectriaceae Eukaryota UNPD*
NPO252 Hoffmannia strigillosa Species Rubiaceae Eukaryota UNPD*
NPO13030 Artemisia dentata Species Asteraceae Eukaryota UNPD*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMID*
NPO5930 Crambe tatarica Species Brassicaceae Eukaryota UNPD*
NPO11247 Fructus hippophae NA NA NA TCMID*
NPO13281 Salvia hispanica Species Lamiaceae Eukaryota UNPD*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMID*
NPO21830 Buddleja cordata Species Scrophulariaceae Eukaryota UNPD*
NPO13671 Ononis vaginalis Species Fabaceae Eukaryota UNPD*
NPO24390.1 Juniperus rigida var. conferta Varieties Cupressaceae Eukaryota UNPD*
NPO22397 Equiseti hiemalis herba NA NA NA TCMSP*
NPO11247 Fructus hippophae NA NA NA HerDing*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMSP*
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO15835 Glycyrrhiza Species Fabaceae Eukaryota TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO29657 Zanthoxyli pericarpium NA NA NA TCMSP*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO25951 Chuanxiong rhizoma NA NA NA TCMSP*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota HerDing*
NPO17506 Semen pharbitidis NA NA NA TCMSP*
NPO22273 Angelica pubescens Species Apiaceae Eukaryota TCM_Taiwan*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO22273 Angelica pubescens Species Apiaceae Eukaryota HerDing*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota HerDing*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO29141 Panax ginseng Species Araliaceae Eukaryota HerDing*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO30125 Notopterygium forbesii NA NA NA HerDing*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO14578 Prorocentrum micans Species Prorocentraceae Eukaryota UNPD*
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota TM-MC*
NPO10783 Syncarpia hillii Species Myrtaceae Eukaryota UNPD*
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota TCMID*
NPO8928 Pteris semipinnata Species Pteridaceae Eukaryota UNPD*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TCMID*
NPO9313 Fritillaria ningguoensis Species Liliaceae Eukaryota UNPD*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TCMID*
NPO13585 Rapanea lancifolia Species Primulaceae Eukaryota UNPD*
NPO22273 Angelica pubescens Species Apiaceae Eukaryota TCMID*
NPO9934 Mycobacterium leprae Species Mycobacteriaceae Bacteria UNPD*
NPO3492 Negombata magnifica Species Latrunculiidae Eukaryota UNPD*
NPO1834 Atalantia racemosa Species Rutaceae Eukaryota UNPD*
NPO12700 Diospyros eriantha Species Ebenaceae Eukaryota UNPD*
NPO12196 Buphane fischeri NA NA NA UNPD*
NPO12855 Alkanna cappadocica Species Boraginaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 217.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27111.8 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 21728 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 970.6 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 NPC278711 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 NPC227986
1.0 High Similarity NPC302327
1.0 High Similarity NPC82648
1.0 High Similarity NPC136996
1.0 High Similarity NPC273385
1.0 High Similarity NPC64370
0.9375 High Similarity NPC89422
0.9333 High Similarity NPC224874
0.8824 High Similarity NPC154477
0.8824 High Similarity NPC77249
0.8824 High Similarity NPC239406
0.8824 High Similarity NPC26974
0.8824 High Similarity NPC26229
0.8667 High Similarity NPC98925
0.75 Intermediate Similarity NPC234888
0.75 Intermediate Similarity NPC127355
0.7333 Intermediate Similarity NPC150271
0.7143 Intermediate Similarity NPC47161
0.6818 Remote Similarity NPC14312
0.6818 Remote Similarity NPC27501
0.6667 Remote Similarity NPC187095
0.6522 Remote Similarity NPC172053
0.6522 Remote Similarity NPC287807
0.625 Remote Similarity NPC266539
0.625 Remote Similarity NPC256060
0.625 Remote Similarity NPC29199
0.625 Remote Similarity NPC31891
0.625 Remote Similarity NPC266144
0.625 Remote Similarity NPC287191
0.5882 Remote Similarity NPC236495
0.5833 Remote Similarity NPC38513
0.5833 Remote Similarity NPC88325
0.5769 Remote Similarity NPC313882
0.5769 Remote Similarity NPC295442
0.5769 Remote Similarity NPC223195
0.5769 Remote Similarity NPC76765
0.5769 Remote Similarity NPC179103
0.5714 Remote Similarity NPC252008

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC278711 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   356
ChEMBL   CHEMBL134886
ZINC  

Physicochemical Properties

Molecular Weight:  114.14
ALogP:  -1.6254
MLogP:  2.34
XLogP:  4.892
# Rotatable Bonds:  7
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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