Natural Product: NPC126293

Natural Product ID:  NPC126293
Common Name:   L-Mimosine
IUPAC Name:   (2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1-yl)propanoate
Synonyms:   L-Mimosine
Molecular Formula:   C8H10N2O4
Standard InCHIKey:  WZNJWVWKTVETCG-YFKPBYRVSA-N
Standard InCHI:  InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
Canonical SMILES:  OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N
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
NPO3465 Aconitum leucostomum Species Ranunculaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 3680 nM 17110117
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 3680 nM 17637486
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 32000 nM 18159921
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 39000 nM 18159921
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 3662.6 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 29092.9 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 10000 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 37933 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 398.1 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 8196.1 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 316.2 nM PubChem BioAssay data set
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = 7.74 % 23062825
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = 11.22 % 23062825
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 3680 nM 23411395

  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 NPC126293 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
0.6962 Remote Similarity NPC192521
0.6234 Remote Similarity NPC66789
0.597 Remote Similarity NPC305607
0.5823 Remote Similarity NPC133758
0.5823 Remote Similarity NPC4668
0.5676 Remote Similarity NPC10915
0.5625 Remote Similarity NPC236322
0.5606 Remote Similarity NPC237525
0.5606 Remote Similarity NPC326212

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC126293 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
1.0 High Similarity NPD9355 Approved
1.0 High Similarity NPD9354 Clinical (unspecified phase)
0.6438 Remote Similarity NPD9306 Approved
0.6296 Remote Similarity NPD9432 Discontinued

Structure

External Identifiers

PubChem CID   6971294;440473
ChEMBL   CHEMBL245416
ZINC  

Physicochemical Properties

Molecular Weight:  198.06
ALogP:  -2.162
MLogP:  1.68
XLogP:  -2.372
# Rotatable Bonds:  6
Polar Surface Area:  103.86
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  14

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