Natural Product: NPC195448

Natural Product ID:  NPC195448
Common Name:   Creatine
IUPAC Name:   2-[carbamimidoyl(methyl)amino]acetic acid
Synonyms:   Creatine
Molecular Formula:   C4H9N3O2
Standard InCHIKey:  CVSVTCORWBXHQV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
Canonical SMILES:  OC(=O)CN(C(=N)N)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
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[7752905]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7752905]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[6321058]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[18502700]
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO30561 Rana nigromaculata Species Ranidae Eukaryota TCM_Taiwan*
NPO24072 Luidia maculata Species Luidiidae Eukaryota UNPD*
NPO24431 Lippia triphylla Species Verbenaceae Eukaryota UNPD*
NPO24352 Rumex sanguineus Species Polygonaceae Eukaryota UNPD*
NPO14817 Allium nigrum Species Amaryllidaceae Eukaryota UNPD*
NPO18320 Mentha gentilis Species Lamiaceae Eukaryota UNPD*
NPO23342 Euphorbia seguieriana Species Euphorbiaceae Eukaryota UNPD*
NPO6884 Ailanthi cortex NA NA NA TCMSP*
NPO523 Tussilago farfara Species Asteraceae Eukaryota TM-MC*
NPO23861 Inula racemosa Species Asteraceae Eukaryota UNPD*
NPO7332 Lippia multiflora Species Verbenaceae Eukaryota UNPD*
NPO11969 Cyprinus carpio Species Cyprinidae 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 blood serum PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 92 % 11312923
NPT2 Others Unspecified Inhibition = 92 % 11312922
NPT5109 Individual Protein Creatine kinase M Homo sapiens Activity = 100 11312922
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 3200000 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 NPC195448 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 NPC40511
0.6905 Remote Similarity NPC59650
0.6875 Remote Similarity NPC27836
0.6818 Remote Similarity NPC134570
0.6667 Remote Similarity NPC245768
0.6522 Remote Similarity NPC216443
0.6522 Remote Similarity NPC69179
0.6429 Remote Similarity NPC10915
0.64 Remote Similarity NPC198301
0.6333 Remote Similarity NPC322206
0.6182 Remote Similarity NPC202525
0.6154 Remote Similarity NPC133183
0.6129 Remote Similarity NPC226453
0.6129 Remote Similarity NPC103130
0.6032 Remote Similarity NPC278881
0.6 Remote Similarity NPC260324
0.5938 Remote Similarity NPC325534
0.5938 Remote Similarity NPC327985
0.5938 Remote Similarity NPC193559
0.5849 Remote Similarity NPC297220
0.5849 Remote Similarity NPC141953
0.5849 Remote Similarity NPC153556
0.5814 Remote Similarity NPC126681
0.5806 Remote Similarity NPC118429
0.5758 Remote Similarity NPC81647
0.5741 Remote Similarity NPC314598
0.5741 Remote Similarity NPC182969
0.5714 Remote Similarity NPC204607
0.5625 Remote Similarity NPC1591
0.56 Remote Similarity NPC327250

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC195448 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 NPD8621 Approved
0.8571 High Similarity NPD8545 Approved
0.7885 Intermediate Similarity NPD8864 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD8800 Approved
0.6905 Remote Similarity NPD8799 Approved
0.6905 Remote Similarity NPD8796 Approved
0.6905 Remote Similarity NPD8795 Approved
0.6875 Remote Similarity NPD8607 Phase 3
0.6458 Remote Similarity NPD331 Approved
0.6458 Remote Similarity NPD335 Approved
0.6327 Remote Similarity NPD1433 Approved
0.6327 Remote Similarity NPD1437 Approved
0.6327 Remote Similarity NPD334 Phase 3
0.6129 Remote Similarity NPD9045 Approved
0.6129 Remote Similarity NPD9046 Phase 3
0.6129 Remote Similarity NPD9047 Approved
0.6129 Remote Similarity NPD9048 Approved
0.6111 Remote Similarity NPD2264 Approved
0.6111 Remote Similarity NPD2265 Approved
0.6094 Remote Similarity NPD9232 Phase 2
0.6094 Remote Similarity NPD9233 Phase 3
0.6094 Remote Similarity NPD9231 Phase 3
0.6078 Remote Similarity NPD2260 Approved
0.6078 Remote Similarity NPD2261 Phase 3
0.6042 Remote Similarity NPD336 Approved
0.6042 Remote Similarity NPD333 Approved
0.6042 Remote Similarity NPD9043 Approved
0.6042 Remote Similarity NPD330 Approved
0.6042 Remote Similarity NPD332 Approved
0.5938 Remote Similarity NPD8952 Approved
0.5918 Remote Similarity NPD1438 Approved
0.5918 Remote Similarity NPD1434 Approved
0.5918 Remote Similarity NPD1435 Approved
0.5918 Remote Similarity NPD1436 Approved
0.5849 Remote Similarity NPD8587 Approved
0.5814 Remote Similarity NPD7371 Approved
0.5806 Remote Similarity NPD9014 Approved
0.5625 Remote Similarity NPD9236 Approved
0.5625 Remote Similarity NPD9235 Approved
0.5625 Remote Similarity NPD9042 Approved
0.5614 Remote Similarity NPD2693 Approved
0.5614 Remote Similarity NPD2692 Approved
0.56 Remote Similarity NPD8968 Discontinued

Structure

External Identifiers

PubChem CID   586;59098743
ChEMBL   CHEMBL283800
ZINC  

Physicochemical Properties

Molecular Weight:  131.07
ALogP:  -0.8088
MLogP:  1.35
XLogP:  -2.404
# Rotatable Bonds:  6
Polar Surface Area:  90.41
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  9

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