Natural Product: NPC27836

Natural Product ID:  NPC27836
Common Name:   Creatinine
IUPAC Name:   2-amino-3-methyl-4H-imidazol-5-one
Synonyms:   Creatinine
Molecular Formula:   C4H7N3O
Standard InCHIKey:  DDRJAANPRJIHGJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Canonical SMILES:  OC1=NC(=N)N(C1)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 TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine Merck Manual of Diagnosis and Therapy.
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[22308371]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7296840]
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[18502700]
NPO1797 Homo sapiens Species Hominidae Eukaryota amniotic fluid PMID[16139832]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[17190852]
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota TCM_Taiwan*
NPO6884 Ailanthi cortex NA NA NA TCMSP*
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota TCMID*
NPO11969 Cyprinus carpio Species Cyprinidae Eukaryota TCMID*
NPO12323 Bos taurus Species Bovidae Eukaryota TCMID*
NPO17393 Bubalus bubalis Species Bovidae Eukaryota TCMID*
NPO5178 Pelophylax nigromaculatus Species Ranidae Eukaryota TCMID*
NPO913 Pelophylax plancyi Species Ranidae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens Inhibition = 13.3 % 18788725
NPT1414 Organism Drosophila Drosophila Activity = 58 % 18327252
NPT1414 Organism Drosophila Drosophila Activity = 123.2 % 18327252
NPT1414 Organism Drosophila Drosophila Activity = 69 % 18327252
NPT1038 Individual Protein Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 3696.4 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 15000000 nM 21955456
NPT2 Others Unspecified Potency 161.4 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 1584.9 nM PubChem BioAssay data set
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 105.71 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 93.64 % 23571415
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 118.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 5011.9 nM PubChem BioAssay data set

  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 NPC27836 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
0.8 Intermediate Similarity NPC141953
0.8 Intermediate Similarity NPC153556
0.6875 Remote Similarity NPC195448
0.6122 Remote Similarity NPC40511
0.5769 Remote Similarity NPC314598
0.5769 Remote Similarity NPC182969
0.5682 Remote Similarity NPC328698

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC27836 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 NPD8607 Phase 3
0.8 Intermediate Similarity NPD8587 Approved
0.6875 Remote Similarity NPD8621 Approved
0.66 Remote Similarity NPD8583 Phase 2
0.6346 Remote Similarity NPD8574 Phase 2
0.6341 Remote Similarity NPD8613 Approved
0.6226 Remote Similarity NPD8815 Suspended
0.6 Remote Similarity NPD8545 Approved
0.5789 Remote Similarity NPD8864 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   588
ChEMBL   CHEMBL65567
ZINC  

Physicochemical Properties

Molecular Weight:  113.06
ALogP:  -0.7855
MLogP:  1.46
XLogP:  0.015
# Rotatable Bonds:  2
Polar Surface Area:  59.68
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  8

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs