Natural Product: NPC187095

Natural Product ID:  NPC187095
Common Name:   Pentane
IUPAC Name:   pentane
Synonyms:   N-Pentane; Pentane
Molecular Formula:   C5H12
Standard InCHIKey:  OFBQJSOFQDEBGM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Canonical SMILES:  CCCCC
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*
NPO7730 Commiphora myrrha Species Burseraceae Eukaryota TCMID*
NPO15315 Boswellia carterii Species Burseraceae Eukaryota TCMID*
NPO17333.1 Valeriana officinalis var. latifolia Varieties Caprifoliaceae Eukaryota TCMID*
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota TCMID*
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota TCMID*
NPO14048 Cryptotaenia japonica Species Apiaceae Eukaryota TCMID*
NPO21830 Buddleja cordata Species Scrophulariaceae Eukaryota UNPD*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TCMID*
NPO12196 Buphane fischeri NA NA NA UNPD*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota TCMID*
NPO8928 Pteris semipinnata Species Pteridaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO20610 Mosla dianthera Species Lamiaceae Eukaryota TCMID*
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota TCM_Taiwan*
NPO16710 Pandanus tectorius Species Pandanaceae Eukaryota TCMID*
NPO6360 Xenoacremonium recifei Species Nectriaceae Eukaryota UNPD*
NPO899 Ferula borealis Species Apiaceae Eukaryota TCMID*
NPO3492 Negombata magnifica Species Latrunculiidae Eukaryota UNPD*
NPO10608 Exodermis poria NA NA NA TCMID*
NPO11848 Lemaireocereus griseus Species Cactaceae Eukaryota UNPD*
NPO18077 Liquidambar formosana Species Altingiaceae Eukaryota TCMID*
NPO12855 Alkanna cappadocica Species Boraginaceae Eukaryota UNPD*
NPO24390.1 Juniperus rigida var. conferta Varieties Cupressaceae Eukaryota UNPD*
NPO13030 Artemisia dentata Species Asteraceae Eukaryota UNPD*
NPO9934 Mycobacterium leprae Species Mycobacteriaceae Bacteria UNPD*
NPO252 Hoffmannia strigillosa Species Rubiaceae Eukaryota UNPD*
NPO1834 Atalantia racemosa Species Rutaceae Eukaryota UNPD*
NPO13478 Scorzonera pseudodivaricata Species Asteraceae Eukaryota UNPD*
NPO13671 Ononis vaginalis Species Fabaceae Eukaryota UNPD*
NPO2398 Millettia erythrocalyx Species Fabaceae Eukaryota UNPD*
NPO12700 Diospyros eriantha Species Ebenaceae Eukaryota UNPD*
NPO13585 Rapanea lancifolia Species Primulaceae Eukaryota UNPD*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota UNPD*
NPO10783 Syncarpia hillii Species Myrtaceae Eukaryota UNPD*
NPO14578 Prorocentrum micans Species Prorocentraceae Eukaryota UNPD*
NPO9313 Fritillaria ningguoensis Species Liliaceae Eukaryota UNPD*
NPO13281 Salvia hispanica Species Lamiaceae Eukaryota UNPD*
NPO5930 Crambe tatarica Species Brassicaceae Eukaryota UNPD*
NPO1771 Rose rugosae flos NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 100 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 4775.5 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 3219.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1901.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 67475.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33491.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24154.4 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 3 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 NPC187095 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
0.9091 High Similarity NPC150271
0.7692 Intermediate Similarity NPC98925
0.75 Intermediate Similarity NPC142492
0.7143 Intermediate Similarity NPC110911
0.6923 Remote Similarity NPC236495
0.6667 Remote Similarity NPC278711
0.6667 Remote Similarity NPC136996
0.6667 Remote Similarity NPC82648
0.6667 Remote Similarity NPC302327
0.6667 Remote Similarity NPC64370
0.6667 Remote Similarity NPC227986
0.6667 Remote Similarity NPC273385
0.6429 Remote Similarity NPC131214
0.625 Remote Similarity NPC89422
0.625 Remote Similarity NPC152459
0.6 Remote Similarity NPC224874
0.6 Remote Similarity NPC71553
0.5882 Remote Similarity NPC266796
0.5882 Remote Similarity NPC26229
0.5882 Remote Similarity NPC26974
0.5882 Remote Similarity NPC239406
0.5882 Remote Similarity NPC77249
0.5882 Remote Similarity NPC154477

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC187095 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   8003
ChEMBL   CHEMBL16102
ZINC  

Physicochemical Properties

Molecular Weight:  72.09
ALogP:  -0.7614
MLogP:  2.01
XLogP:  3.185
# Rotatable Bonds:  4
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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