Natural Product: NPC125872

Natural Product ID:  NPC125872
Common Name:   Hexan-1-Amine
IUPAC Name:   hexan-1-amine
Synonyms:  
Molecular Formula:   C6H15N
Standard InCHIKey:  BMVXCPBXGZKUPN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
Canonical SMILES:  CCCCCCN
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
NPO24009 Claviceps purpurea Species Clavicipitaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency = 12589.3 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 4.5 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 74978 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27.5 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 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 NPC125872 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
0.8696 High Similarity NPC306277
0.8636 High Similarity NPC27869
0.8462 Intermediate Similarity NPC313882
0.8077 Intermediate Similarity NPC8576
0.7826 Intermediate Similarity NPC309330
0.7826 Intermediate Similarity NPC28081
0.76 Intermediate Similarity NPC83032
0.6667 Remote Similarity NPC21157
0.6667 Remote Similarity NPC309715
0.6552 Remote Similarity NPC270175
0.6538 Remote Similarity NPC318947
0.6538 Remote Similarity NPC119368
0.6452 Remote Similarity NPC320889
0.6286 Remote Similarity NPC473035
0.6176 Remote Similarity NPC203203
0.6176 Remote Similarity NPC251559
0.6176 Remote Similarity NPC74599
0.6111 Remote Similarity NPC167301
0.6071 Remote Similarity NPC106203
0.6 Remote Similarity NPC232311
0.6 Remote Similarity NPC193536
0.6 Remote Similarity NPC152949
0.5833 Remote Similarity NPC326791
0.5789 Remote Similarity NPC15231
0.5758 Remote Similarity NPC328698
0.5667 Remote Similarity NPC27675
0.5625 Remote Similarity NPC95589

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC125872 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
0.8077 Intermediate Similarity NPD9013 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD9012 Phase 2
0.7826 Intermediate Similarity NPD8560 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD8791 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD9040 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD9041 Approved
0.7241 Intermediate Similarity NPD9039 Approved
0.7 Intermediate Similarity NPD8948 Approved
0.6286 Remote Similarity NPD2707 Clinical (unspecified phase)
0.625 Remote Similarity NPD7383 Phase 3
0.5926 Remote Similarity NPD8221 Clinical (unspecified phase)
0.5641 Remote Similarity NPD390 Approved
0.5641 Remote Similarity NPD9458 Approved
0.5641 Remote Similarity NPD718 Approved
0.5625 Remote Similarity NPD2705 Approved
0.5625 Remote Similarity NPD401 Approved
0.5625 Remote Similarity NPD3734 Approved
0.5625 Remote Similarity NPD2706 Approved

Structure

External Identifiers

PubChem CID   8102
ChEMBL   CHEMBL1320720
ZINC  

Physicochemical Properties

Molecular Weight:  101.12
ALogP:  -1.839
MLogP:  2.01
XLogP:  1.922
# Rotatable Bonds:  6
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

Download Data

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Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs