Natural Product: NPC40511

Natural Product ID:  NPC40511
Common Name:   Guanidino Acetate
IUPAC Name:   2-[[amino(azaniumyl)methylidene]amino]acetate
Synonyms:   Guanidinoacetic Acid
Molecular Formula:   C3H7N3O2
Standard InCHIKey:  BPMFZUMJYQTVII-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
Canonical SMILES:  NC(=N)NCC(=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
NPO17557 Hydrodictyon reticulatum Species Hydrodictyaceae Eukaryota UNPD*
NPO19673 Galanthus nivalis Species Amaryllidaceae Eukaryota UNPD*
NPO15688 Astragalus oxyphysus Species Fabaceae Eukaryota UNPD*
NPO14500 Pyrus pyraster Species Rosaceae Eukaryota UNPD*
NPO8918 Plantago depressa Species Plantaginaceae Eukaryota UNPD*
NPO8884 Cuscuta reflexa Species Convolvulaceae Eukaryota UNPD*
NPO19474 Clavaria pyxidata Species Clavariaceae Eukaryota UNPD*
NPO17305 Oenanthe phellandrium Species Muscicapidae Eukaryota UNPD*
NPO19343 Centaurea glastifolia Species Asteraceae Eukaryota UNPD*
NPO19801 Euphorbia armena Species Euphorbiaceae Eukaryota UNPD*
NPO19214 Polyscias scutellaria Species Araliaceae Eukaryota UNPD*
NPO17164 Rattus norvegicus Species Muridae Eukaryota PMID[25518943]
NPO17164 Rattus norvegicus Species Muridae Eukaryota PMID[16538977]
NPO1797 Homo sapiens Species Hominidae Eukaryota cytoplasm Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[21389975]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[3433275]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7296840]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO30895 Aphanizomenon ovalisporum Species Aphanizomenonaceae Bacteria PMID[25460748]
NPO19542 Grindelia havardii Species Asteraceae Eukaryota UNPD*
NPO10029 Prunus dulcis Species Rosaceae Eukaryota UNPD*
NPO18991 Senecio candollei Species Asteraceae Eukaryota UNPD*
NPO19602 Nephelium maingayi Species Sapindaceae Eukaryota UNPD*
NPO18559 Cucumaria okhotensis Species Cucumariidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 2100 nM 3027337
NPT2785 Individual Protein Tryptase beta-1 Homo sapiens Inhibition = -3 % 15745817
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 1500000 nM 21955456

  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 NPC40511 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 NPC195448
0.7561 Intermediate Similarity NPC134570
0.7209 Intermediate Similarity NPC216443
0.6923 Remote Similarity NPC245768
0.6667 Remote Similarity NPC10915
0.6552 Remote Similarity NPC322206
0.65 Remote Similarity NPC126681
0.6444 Remote Similarity NPC69179
0.6415 Remote Similarity NPC202525
0.64 Remote Similarity NPC153556
0.64 Remote Similarity NPC141953
0.6333 Remote Similarity NPC103130
0.6333 Remote Similarity NPC226453
0.6327 Remote Similarity NPC198301
0.623 Remote Similarity NPC278881
0.6129 Remote Similarity NPC327985
0.6129 Remote Similarity NPC325534
0.6122 Remote Similarity NPC27836
0.6 Remote Similarity NPC118429
0.5846 Remote Similarity NPC133183
0.5692 Remote Similarity NPC81647
0.5682 Remote Similarity NPC59650
0.5672 Remote Similarity NPC328457

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC40511 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
0.8636 High Similarity NPD8621 Approved
0.7843 Intermediate Similarity NPD8864 Clinical (unspecified phase)
0.7451 Intermediate Similarity NPD8545 Approved
0.65 Remote Similarity NPD7371 Approved
0.64 Remote Similarity NPD8587 Approved
0.6333 Remote Similarity NPD9047 Approved
0.6333 Remote Similarity NPD9046 Phase 3
0.6333 Remote Similarity NPD9048 Approved
0.6333 Remote Similarity NPD9045 Approved
0.6136 Remote Similarity NPD8800 Approved
0.6129 Remote Similarity NPD8952 Approved
0.6122 Remote Similarity NPD8607 Phase 3
0.6032 Remote Similarity NPD9232 Phase 2
0.6032 Remote Similarity NPD9231 Phase 3
0.6032 Remote Similarity NPD9233 Phase 3
0.6 Remote Similarity NPD7368 Approved
0.6 Remote Similarity NPD7367 Approved
0.6 Remote Similarity NPD9014 Approved
0.6 Remote Similarity NPD51 Approved
0.5714 Remote Similarity NPD335 Approved
0.5714 Remote Similarity NPD331 Approved
0.5682 Remote Similarity NPD8799 Approved
0.5682 Remote Similarity NPD8795 Approved
0.5682 Remote Similarity NPD8796 Approved
0.56 Remote Similarity NPD1433 Approved
0.56 Remote Similarity NPD334 Phase 3
0.56 Remote Similarity NPD1437 Approved

Structure

External Identifiers

PubChem CID   4546993;3946848;763
ChEMBL   CHEMBL281593
ZINC  

Physicochemical Properties

Molecular Weight:  117.05
ALogP:  -0.9111
MLogP:  1.24
XLogP:  -2.967
# Rotatable Bonds:  5
Polar Surface Area:  99.2
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  8

Download Data

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Similar NPs/Drugs