Natural Product: NPC83032

Natural Product ID:  NPC83032
Common Name:   Isoamylamine
IUPAC Name:   3-methylbutan-1-amine
Synonyms:   3-Methyl-Butylamine
Molecular Formula:   C5H13N
Standard InCHIKey:  BMFVGAAISNGQNM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
Canonical SMILES:  NCCC(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
NPO19542 Grindelia havardii Species Asteraceae Eukaryota UNPD*
NPO18559 Cucumaria okhotensis Species Cucumariidae Eukaryota UNPD*
NPO17557 Hydrodictyon reticulatum Species Hydrodictyaceae Eukaryota UNPD*
NPO19343 Centaurea glastifolia Species Asteraceae Eukaryota UNPD*
NPO18991 Senecio candollei Species Asteraceae Eukaryota UNPD*
NPO8918 Plantago depressa Species Plantaginaceae Eukaryota UNPD*
NPO19602 Nephelium maingayi Species Sapindaceae Eukaryota UNPD*
NPO14500 Pyrus pyraster Species Rosaceae Eukaryota UNPD*
NPO19214 Polyscias scutellaria Species Araliaceae Eukaryota UNPD*
NPO19673 Galanthus nivalis Species Amaryllidaceae Eukaryota UNPD*
NPO17305 Oenanthe phellandrium Species Muscicapidae Eukaryota UNPD*
NPO15688 Astragalus oxyphysus Species Fabaceae Eukaryota UNPD*
NPO10029 Prunus dulcis Species Rosaceae Eukaryota UNPD*
NPO19474 Clavaria pyxidata Species Clavariaceae Eukaryota UNPD*
NPO19801 Euphorbia armena Species Euphorbiaceae Eukaryota UNPD*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota HerDing*
NPO1524 Rosa rugosa Species Rosaceae Eukaryota HerDing*
NPO30607 Coprinus atramentarius Species Agaricaceae Eukaryota TCM_Taiwan*
NPO30607 Coprinus atramentarius Species Agaricaceae Eukaryota HerDing*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO8884 Cuscuta reflexa Species Convolvulaceae Eukaryota UNPD*
NPO26396 Coprinopsis atramentaria Species Psathyrellaceae Eukaryota TCMID*
NPO1524 Rosa rugosa Species Rosaceae Eukaryota TCMID*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3968 Individual Protein Leucine aminopeptidase Homo sapiens Ki > 50000000 nM 3625708

  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 NPC83032 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
0.8636 High Similarity NPC27869
0.7826 Intermediate Similarity NPC309330
0.7826 Intermediate Similarity NPC28081
0.76 Intermediate Similarity NPC125872
0.72 Intermediate Similarity NPC306277
0.6667 Remote Similarity NPC203203
0.6667 Remote Similarity NPC309715
0.6552 Remote Similarity NPC270175
0.6552 Remote Similarity NPC313882
0.6538 Remote Similarity NPC318947
0.6538 Remote Similarity NPC119368
0.6207 Remote Similarity NPC8576
0.6 Remote Similarity NPC232311
0.6 Remote Similarity NPC193536
0.6 Remote Similarity NPC152949
0.5833 Remote Similarity NPC473035
0.5789 Remote Similarity NPC15231
0.5758 Remote Similarity NPC328698
0.5714 Remote Similarity NPC133836
0.5667 Remote Similarity NPC27675
0.5625 Remote Similarity NPC21157
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 NPC83032 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
0.7826 Intermediate Similarity NPD8560 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD8948 Approved
0.6429 Remote Similarity NPD8791 Clinical (unspecified phase)
0.625 Remote Similarity NPD7383 Phase 3
0.6207 Remote Similarity NPD9013 Clinical (unspecified phase)
0.6207 Remote Similarity NPD9012 Phase 2
0.5926 Remote Similarity NPD8221 Clinical (unspecified phase)
0.5641 Remote Similarity NPD390 Approved
0.5641 Remote Similarity NPD718 Approved
0.5625 Remote Similarity NPD9039 Approved
0.5625 Remote Similarity NPD9041 Approved
0.5625 Remote Similarity NPD401 Approved
0.5625 Remote Similarity NPD9040 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7894
ChEMBL   CHEMBL42003
ZINC  

Physicochemical Properties

Molecular Weight:  87.10
ALogP:  -0.4534
MLogP:  1.9
XLogP:  1.292
# Rotatable Bonds:  5
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs