Natural Product: NPC114517

Natural Product ID:  NPC114517
Common Name:   Beta-Alanine
IUPAC Name:   3-azaniumylpropanoate
Synonyms:   3-Amino-Propionic Acid; Beta-Alanine
Molecular Formula:   C3H7NO2
Standard InCHIKey:  UCMIRNVEIXFBKS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Canonical SMILES:  NCCC(=O)O
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
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TM-MC*
NPO14417 Iris tectorum Species Iridaceae Eukaryota TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-012-0464-y]
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[20669995]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[14705962]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[14705962]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[14705962]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO3645 Iris tingitana Species Iridaceae Eukaryota TCM_Taiwan*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO32351 Streptomyces oa-6129 Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified EC50 = 20 % 12729634
NPT1163 Individual Protein Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus IC50 = 11600 nM 1310117
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 12589.3 nM PubChem BioAssay data set
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 2570395.78 nM 21353350
NPT815 Individual Protein GABA transporter 3 Mus musculus IC50 = 331131.12 nM 21353350
NPT816 Individual Protein GABA transporter 4 Mus musculus IC50 = 21877.62 nM 21353350
NPT2 Others Unspecified IC50 = 34673.69 nM 21353350
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 36.77 % 21641210
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 12.31 % 21641210
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 38 % 21641210
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 22 % 21641210
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 2993.5 nM PubChem BioAssay data set
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 2400000 nM 21955456
NPT816 Individual Protein GABA transporter 4 Mus musculus IC50 = 34673.69 nM 23770450
NPT815 Individual Protein GABA transporter 3 Mus musculus IC50 = 21877.62 nM 23770450
NPT814 Individual Protein GABA transporter 2 Mus musculus IC50 = 331131.12 nM 23770450
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 2818382.93 nM 23770450
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 41200 nM 23886812
NPT817 Individual Protein GABA transporter 2 Homo sapiens IC50 = 209000 nM 23886812
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 41200 nM 25147609
NPT817 Individual Protein GABA transporter 2 Homo sapiens IC50 > 100000 nM 25147609

  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 NPC114517 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
0.8108 Intermediate Similarity NPC326212
0.8108 Intermediate Similarity NPC237525
0.8108 Intermediate Similarity NPC66043
0.8 Intermediate Similarity NPC272614
0.8 Intermediate Similarity NPC116709
0.8 Intermediate Similarity NPC21290
0.7778 Intermediate Similarity NPC63621
0.7568 Intermediate Similarity NPC18188
0.75 Intermediate Similarity NPC126681
0.7317 Intermediate Similarity NPC285322
0.7317 Intermediate Similarity NPC208793
0.7179 Intermediate Similarity NPC53449
0.7179 Intermediate Similarity NPC326992
0.7179 Intermediate Similarity NPC121517
0.7179 Intermediate Similarity NPC168375
0.7 Intermediate Similarity NPC219143
0.7 Intermediate Similarity NPC110533
0.7 Intermediate Similarity NPC226265
0.7 Intermediate Similarity NPC326808
0.7 Intermediate Similarity NPC317691
0.7 Intermediate Similarity NPC254482
0.6977 Remote Similarity NPC316168
0.6842 Remote Similarity NPC124886
0.6829 Remote Similarity NPC276294
0.6829 Remote Similarity NPC291186
0.6829 Remote Similarity NPC167986
0.6744 Remote Similarity NPC309658
0.6667 Remote Similarity NPC126925
0.6667 Remote Similarity NPC323974
0.6667 Remote Similarity NPC132307
0.6667 Remote Similarity NPC325097
0.6667 Remote Similarity NPC198301
0.6591 Remote Similarity NPC136159
0.6579 Remote Similarity NPC9294
0.6512 Remote Similarity NPC327698
0.6512 Remote Similarity NPC329263
0.6512 Remote Similarity NPC118459
0.6444 Remote Similarity NPC153370
0.6364 Remote Similarity NPC228932
0.6364 Remote Similarity NPC49952
0.6364 Remote Similarity NPC136476
0.6364 Remote Similarity NPC297220
0.6364 Remote Similarity NPC185755
0.6364 Remote Similarity NPC213876
0.6316 Remote Similarity NPC134570
0.6222 Remote Similarity NPC181588
0.6222 Remote Similarity NPC118187
0.6222 Remote Similarity NPC204364
0.6129 Remote Similarity NPC181153
0.6087 Remote Similarity NPC318523
0.6087 Remote Similarity NPC327542
0.6087 Remote Similarity NPC93081
0.6087 Remote Similarity NPC140872
0.6 Remote Similarity NPC10915
0.6 Remote Similarity NPC216443
0.6 Remote Similarity NPC327831
0.6 Remote Similarity NPC69179
0.5957 Remote Similarity NPC112890
0.5957 Remote Similarity NPC324825
0.5957 Remote Similarity NPC245027
0.5957 Remote Similarity NPC170739
0.5957 Remote Similarity NPC43204
0.5957 Remote Similarity NPC152451
0.5957 Remote Similarity NPC162620
0.5957 Remote Similarity NPC93888
0.5957 Remote Similarity NPC84636
0.5957 Remote Similarity NPC62045
0.5957 Remote Similarity NPC316231
0.5957 Remote Similarity NPC174246
0.5957 Remote Similarity NPC226027
0.5957 Remote Similarity NPC270805
0.5957 Remote Similarity NPC193989
0.5957 Remote Similarity NPC286989
0.587 Remote Similarity NPC101249
0.5833 Remote Similarity NPC50457
0.5833 Remote Similarity NPC137958
0.5833 Remote Similarity NPC125736
0.5833 Remote Similarity NPC114990
0.5833 Remote Similarity NPC315977
0.5833 Remote Similarity NPC273330
0.58 Remote Similarity NPC322091
0.58 Remote Similarity NPC60672
0.5714 Remote Similarity NPC202525
0.5714 Remote Similarity NPC155156
0.5714 Remote Similarity NPC200550
0.5682 Remote Similarity NPC107645
0.566 Remote Similarity NPC112224
0.566 Remote Similarity NPC43169
0.566 Remote Similarity NPC93861
0.566 Remote Similarity NPC327895
0.5625 Remote Similarity NPC17244
0.5625 Remote Similarity NPC328378
0.56 Remote Similarity NPC329495
0.56 Remote Similarity NPC197087
0.56 Remote Similarity NPC190184
0.56 Remote Similarity NPC317815
0.56 Remote Similarity NPC245768

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC114517 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
0.8 Intermediate Similarity NPD8210 Phase 3
0.8 Intermediate Similarity NPD8211 Approved
0.7568 Intermediate Similarity NPD8623 Phase 1
0.75 Intermediate Similarity NPD7371 Approved
0.7317 Intermediate Similarity NPD8610 Approved
0.7 Intermediate Similarity NPD8217 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD8216 Approved
0.7 Intermediate Similarity NPD8214 Approved
0.7 Intermediate Similarity NPD8215 Approved
0.6977 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6977 Remote Similarity NPD8209 Phase 2
0.6875 Remote Similarity NPD7368 Approved
0.6875 Remote Similarity NPD7367 Approved
0.6875 Remote Similarity NPD51 Approved
0.6829 Remote Similarity NPD8805 Approved
0.6829 Remote Similarity NPD8804 Approved
0.6667 Remote Similarity NPD8798 Approved
0.6667 Remote Similarity NPD9019 Approved
0.6585 Remote Similarity NPD8609 Approved
0.6444 Remote Similarity NPD8614 Approved
0.6364 Remote Similarity NPD8982 Approved
0.6222 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6129 Remote Similarity NPD8201 Phase 2
0.6087 Remote Similarity NPD8809 Approved
0.6087 Remote Similarity NPD8873 Approved
0.6087 Remote Similarity NPD8808 Approved
0.6 Remote Similarity NPD8801 Approved
0.5957 Remote Similarity NPD9018 Approved
0.5957 Remote Similarity NPD9016 Clinical (unspecified phase)
0.5957 Remote Similarity NPD9044 Approved
0.5957 Remote Similarity NPD9021 Approved
0.5957 Remote Similarity NPD9017 Approved
0.5957 Remote Similarity NPD8803 Clinical (unspecified phase)
0.5957 Remote Similarity NPD8624 Approved
0.5957 Remote Similarity NPD8802 Approved
0.5897 Remote Similarity NPD8177 Approved
0.5897 Remote Similarity NPD8178 Approved
0.587 Remote Similarity NPD8867 Approved
0.587 Remote Similarity NPD8866 Approved
0.5833 Remote Similarity NPD9025 Approved
0.5833 Remote Similarity NPD8872 Phase 3
0.5833 Remote Similarity NPD8871 Approved
0.5625 Remote Similarity NPD9230 Discontinued
0.56 Remote Similarity NPD8785 Approved
0.56 Remote Similarity NPD8849 Clinical (unspecified phase)
0.56 Remote Similarity NPD8851 Phase 1

Structure

External Identifiers

PubChem CID   4755801;239
ChEMBL   CHEMBL297569
ZINC  

Physicochemical Properties

Molecular Weight:  89.05
ALogP:  -0.9433
MLogP:  1.46
XLogP:  -1.026
# Rotatable Bonds:  4
Polar Surface Area:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

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Similar NPs/Drugs