Natural Product: NPC142330

Natural Product ID:  NPC142330
Common Name:   Urea
IUPAC Name:   urea
Synonyms:   Aquadrate; Balneum Plus; Calmurid; Carbamide; E927b; Eucerin; Flexifoot; Flexitol; Hydromol Intensive; Nutraplus; Sential E; St.James Balm; Sterile Urea; Urea; Ureaphil
Molecular Formula:   CH4N2O
Standard InCHIKey:  XSQUKJJJFZCRTK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
Canonical SMILES:  NC(=N)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
NPO29604 Lasiosphaera seu calvatia NA NA NA TCMSP*
NPO1191 Castanea mollissima Species Fagaceae Eukaryota TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine David F. Putnam Composition and Concentrative Properties of Human Urine. NASA Contractor Report. July 1971
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 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 breast milk PMID[24027187]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[21359215]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[18502700]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[22411374]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21027 Daphnia magna Species Daphniidae Eukaryota PMID[20117838]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO30940 Bas taurus NA NA NA TCM_Taiwan*
NPO4011 Chlamydomonas reinhardtii Species Chlamydomonadaceae Eukaryota PMID[25515814]
NPO4773 Pteromys volans Species Sciuridae Eukaryota TCM_Taiwan*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 794.3 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 31622.8 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 44.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 74978 nM PubChem BioAssay data set
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 0.93 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 4.6 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 0.96 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 1.9 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.94 mEq/L 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.82 mEq/L 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.95 mEq/L 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.94 mEq/L 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.91 mEq/L 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 230.76 % 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.73 ml 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 6.3 ml 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 187.91 % 10.1007/s00044-012-0086-y
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5.13 ml 10.1007/s00044-012-0086-y
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 87.46 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 105.91 % 23571415
NPT2 Others Unspecified Potency 33491.5 nM PubChem BioAssay data set
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 125892.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 578.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 485.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 668.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1163.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 20697.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 37578 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 57823.7 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 NPC142330 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
0.6667 Remote Similarity NPC20535

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC142330 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 NPD9759 Approved
1.0 High Similarity NPD9761 Approved
1.0 High Similarity NPD9760 Approved
0.8333 Intermediate Similarity NPD9762 Approved
0.7 Intermediate Similarity NPD7361 Phase 2
0.6667 Remote Similarity NPD9764 Approved
0.6667 Remote Similarity NPD9765 Approved

Structure

External Identifiers

PubChem CID   1176
ChEMBL   CHEMBL985
ZINC  

Physicochemical Properties

Molecular Weight:  60.03
ALogP:  -0.0745
MLogP:  1.24
XLogP:  -0.235
# Rotatable Bonds:  2
Polar Surface Area:  70.1
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  4

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