Natural Product: NPC82694

Natural Product ID:  NPC82694
Common Name:   Dihydroxyacetone
IUPAC Name:   1,3-dihydroxypropan-2-one
Synonyms:   Dihydroxyacetone; Vitadye
Molecular Formula:   C3H6O3
Standard InCHIKey:  RXKJFZQQPQGTFL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Canonical SMILES:  OCC(=O)CO
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
NPO10477 Bomboo juice NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[6321058]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO29657 Zanthoxyli pericarpium NA NA NA TCMSP*
NPO5986.2 Ziziphus jujuba var. spinosa Varieties Rhamnaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1727 Individual Protein Acrosin Homo sapiens Inhibition = 15 % 7031247
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 100 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei IC50 = 1030000 nM 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 4 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 8.3 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 9.9 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 12.9 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 4.5 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity <= 70 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 50 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 9 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 8 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 9.7 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 47 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 4.9 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 7.3 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 12.3 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 26.8 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 31.4 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 6.3 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 10.1 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 11.9 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 20 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 35.8 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 5.9 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 10.6 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 14.4 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 23.2 % 17682096
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei Activity = 33.6 % 17682096

  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 NPC82694 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
0.7857 Intermediate Similarity NPC270334
0.7083 Intermediate Similarity NPC236761
0.6786 Remote Similarity NPC286233
0.6774 Remote Similarity NPC261351
0.6774 Remote Similarity NPC307739
0.6774 Remote Similarity NPC76217
0.6667 Remote Similarity NPC157340
0.6471 Remote Similarity NPC159089
0.6429 Remote Similarity NPC88887
0.6429 Remote Similarity NPC165122
0.6129 Remote Similarity NPC292641
0.6071 Remote Similarity NPC114270
0.6071 Remote Similarity NPC94144
0.6071 Remote Similarity NPC87529
0.6 Remote Similarity NPC320326
0.6 Remote Similarity NPC5505
0.6 Remote Similarity NPC311000
0.5926 Remote Similarity NPC299484
0.5926 Remote Similarity NPC219266
0.5897 Remote Similarity NPC228782
0.5897 Remote Similarity NPC313565
0.5897 Remote Similarity NPC259982
0.5862 Remote Similarity NPC140389
0.5806 Remote Similarity NPC33415
0.5806 Remote Similarity NPC301586
0.5789 Remote Similarity NPC320331
0.5769 Remote Similarity NPC163707
0.5714 Remote Similarity NPC307812
0.5714 Remote Similarity NPC325165
0.5714 Remote Similarity NPC191084
0.5714 Remote Similarity NPC39977
0.5714 Remote Similarity NPC168052
0.5714 Remote Similarity NPC250870
0.5641 Remote Similarity NPC35661
0.5641 Remote Similarity NPC325307
0.5641 Remote Similarity NPC322956
0.5641 Remote Similarity NPC97444
0.5641 Remote Similarity NPC100742
0.5641 Remote Similarity NPC121018
0.5641 Remote Similarity NPC24751
0.5641 Remote Similarity NPC19044
0.5641 Remote Similarity NPC192402
0.56 Remote Similarity NPC149567

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC82694 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 NPD8207 Approved
0.6786 Remote Similarity NPD8189 Approved
0.6774 Remote Similarity NPD8202 Approved
0.6774 Remote Similarity NPD8205 Approved
0.6667 Remote Similarity NPD8226 Approved
0.6452 Remote Similarity NPD8204 Approved
0.6452 Remote Similarity NPD55 Approved
0.6452 Remote Similarity NPD8206 Approved
0.6452 Remote Similarity NPD8203 Approved
0.6452 Remote Similarity NPD54 Approved
0.6071 Remote Similarity NPD8225 Phase 3
0.6 Remote Similarity NPD8223 Approved
0.5806 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5769 Remote Similarity NPD8224 Approved
0.5641 Remote Similarity NPD8601 Approved
0.5641 Remote Similarity NPD8602 Approved
0.5641 Remote Similarity NPD8605 Approved
0.5641 Remote Similarity NPD8604 Approved
0.5641 Remote Similarity NPD8600 Approved
0.5641 Remote Similarity NPD8599 Approved
0.5641 Remote Similarity NPD8603 Approved
0.5641 Remote Similarity NPD8598 Approved
0.5625 Remote Similarity NPD8619 Approved
0.5625 Remote Similarity NPD8617 Approved
0.56 Remote Similarity NPD7374 Approved

Structure

External Identifiers

PubChem CID   670
ChEMBL   CHEMBL1229937
ZINC  

Physicochemical Properties

Molecular Weight:  90.03
ALogP:  -1.588
MLogP:  1.46
XLogP:  -1.889
# Rotatable Bonds:  4
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

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