Natural Product: NPC98925

Natural Product ID:  NPC98925
Common Name:   Heptane
IUPAC Name:   heptane
Synonyms:   Heptane; N-Heptane
Molecular Formula:   C7H16
Standard InCHIKey:  IMNFDUFMRHMDMM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
Canonical SMILES:  CCCCCCC
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
NPO19552 Notoginseng flos NA NA NA TCMSP*
NPO22397 Equiseti hiemalis herba NA NA NA TCMSP*
NPO1771 Rose rugosae flos NA NA NA TCMSP*
NPO7565 Allium azureum ledeb Species Amaryllidaceae Eukaryota TCMSP*
NPO15835 Glycyrrhiza Species Fabaceae Eukaryota TCMSP*
NPO18129 Notopterygii rhizoma et radix NA NA NA TCMSP*
NPO25951 Chuanxiong rhizoma NA NA NA TCMSP*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO29642 Centipedae herba NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO20930 Patrinia scabiosifolia Species Caprifoliaceae Eukaryota TM-MC*
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota TM-MC*
NPO28450 Phyllanthus emblica Species Phyllanthaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 58271.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 7403.5 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 26268.6 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1304.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 82310.9 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 NPC98925 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
0.8667 High Similarity NPC302327
0.8667 High Similarity NPC82648
0.8667 High Similarity NPC278711
0.8667 High Similarity NPC64370
0.8667 High Similarity NPC227986
0.8667 High Similarity NPC136996
0.8667 High Similarity NPC273385
0.8462 Intermediate Similarity NPC150271
0.8125 Intermediate Similarity NPC89422
0.8 Intermediate Similarity NPC224874
0.7692 Intermediate Similarity NPC187095
0.7647 Intermediate Similarity NPC26229
0.7647 Intermediate Similarity NPC77249
0.7647 Intermediate Similarity NPC154477
0.7647 Intermediate Similarity NPC239406
0.7647 Intermediate Similarity NPC26974
0.6667 Remote Similarity NPC236495
0.65 Remote Similarity NPC127355
0.65 Remote Similarity NPC234888
0.619 Remote Similarity NPC47161
0.6111 Remote Similarity NPC152459
0.6 Remote Similarity NPC142492
0.5909 Remote Similarity NPC14312
0.5909 Remote Similarity NPC27501
0.5882 Remote Similarity NPC110911
0.5789 Remote Similarity NPC266796
0.5652 Remote Similarity NPC172053
0.5652 Remote Similarity NPC88325
0.5652 Remote Similarity NPC287807

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98925 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   8900
ChEMBL   CHEMBL134658
ZINC  

Physicochemical Properties

Molecular Weight:  100.13
ALogP:  -1.3374
MLogP:  2.23
XLogP:  4.323
# Rotatable Bonds:  6
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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