Natural Product: NPC110911

Natural Product ID:  NPC110911
Common Name:   2-Methylpentane
IUPAC Name:   2-methylpentane
Synonyms:   2-Methyl-Pentane; 2-Methylpentane
Molecular Formula:   C6H14
Standard InCHIKey:  AFABGHUZZDYHJO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
Canonical SMILES:  CCCC(C)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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota HerDing*
NPO15835 Glycyrrhiza Species Fabaceae Eukaryota TCMSP*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO29653 Hippophae fructus Species Elaeagnaceae Eukaryota TCMSP*
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 196.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69287.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 44079.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30949.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19689.5 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 NPC110911 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
0.7778 Intermediate Similarity NPC252008
0.7778 Intermediate Similarity NPC59846
0.7143 Intermediate Similarity NPC187095
0.6875 Remote Similarity NPC131214
0.6667 Remote Similarity NPC152459
0.6667 Remote Similarity NPC150271
0.6364 Remote Similarity NPC14312
0.6364 Remote Similarity NPC91093
0.6364 Remote Similarity NPC27501
0.6087 Remote Similarity NPC172053
0.6087 Remote Similarity NPC307594
0.5882 Remote Similarity NPC98925
0.5625 Remote Similarity NPC142492
0.56 Remote Similarity NPC276332
0.56 Remote Similarity NPC39869
0.56 Remote Similarity NPC100997

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC110911 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   7892
ChEMBL   CHEMBL30909
ZINC  

Physicochemical Properties

Molecular Weight:  86.11
ALogP:  0.5918
MLogP:  2.12
XLogP:  3.693
# Rotatable Bonds:  5
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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