Natural Product: NPC146289

Natural Product ID:  NPC146289
Common Name:   Acetaldehyde
IUPAC Name:   acetaldehyde
Synonyms:   Acetaldehyde
Molecular Formula:   C2H4O
Standard InCHIKey:  IKHGUXGNUITLKF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H4O/c1-2-3/h2H,1H3
Canonical SMILES:  CC=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
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[7320160]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[20055983]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota HerDing*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO29976 Triglochin maritimum Species Juncaginaceae Eukaryota TCM_Taiwan*
NPO29976 Triglochin maritimum Species Juncaginaceae Eukaryota HerDing*
NPO29626 Foeniculi fructus NA NA NA TCMSP*
NPO31317 Vinum NA NA NA HerDing*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO32 Peucedanidecursivi radix NA NA NA TCMSP*
NPO29700 Peucedani radix NA NA NA TCMSP*
NPO25292 Achyranthis bidentatae radix NA NA NA TCMSP*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota TM-MC*
NPO13274 Illicium verum Species Schisandraceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO29466 Triglochin maritima Species Juncaginaceae Eukaryota TCMID*
NPO10449 Arctium lappa Species Asteraceae Eukaryota TCMID*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMID*
NPO10449 Arctium lappa Species Asteraceae Eukaryota TCM_Taiwan*
NPO10449 Arctium lappa Species Asteraceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine 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 blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO25154 Vinum NA NA NA TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT879 Organism Catharanthus roseus Catharanthus roseus Activity = 0 10.1016/S0960-894X(01)80261-4
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 5.3 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 2.8 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 10 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 11.1 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 15.4 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 1.2 % 14969531
NPT2 Others Unspecified Potency 71740.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 57518.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 45688.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1818.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 320.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2268.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 56985.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25692.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4072 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 40720.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 64537 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 71740.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2856 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25454.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1606.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18189 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 57518.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1275.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 32045.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 63938.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22898.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 51263.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 57518.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 36291.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10228.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 57 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 639.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 71.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 80494 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5078.8 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 28827.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35955.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1802 nM PubChem BioAssay data set
NPT1490 Cell Line Ehrlich Mus musculus Activity = 56 % 592323
NPT1490 Cell Line Ehrlich Mus musculus Activity = 2 ml 592323
NPT1490 Cell Line Ehrlich Mus musculus TGI = 43 % 592323
NPT2 Others Unspecified Potency 14314.1 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 64537 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 64537 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16211 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14448 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2021.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7241.2 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 NPC146289 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
0.8824 High Similarity NPC1502
0.8125 Intermediate Similarity NPC114586
0.75 Intermediate Similarity NPC37479
0.7368 Intermediate Similarity NPC237869
0.7143 Intermediate Similarity NPC133819
0.6842 Remote Similarity NPC322425
0.6818 Remote Similarity NPC164646
0.6522 Remote Similarity NPC304927
0.6522 Remote Similarity NPC289974
0.65 Remote Similarity NPC173862
0.625 Remote Similarity NPC59581
0.619 Remote Similarity NPC158440
0.6111 Remote Similarity NPC200333
0.6111 Remote Similarity NPC2724
0.6 Remote Similarity NPC137050
0.5833 Remote Similarity NPC235797
0.5769 Remote Similarity NPC32279
0.5769 Remote Similarity NPC287782
0.5652 Remote Similarity NPC23508
0.5652 Remote Similarity NPC208021
0.5652 Remote Similarity NPC307812

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC146289 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
0.5789 Remote Similarity NPD8547 Phase 2

Structure

External Identifiers

PubChem CID   177
ChEMBL   CHEMBL170365
ZINC  

Physicochemical Properties

Molecular Weight:  44.03
ALogP:  -0.1825
MLogP:  1.57
XLogP:  0.334
# Rotatable Bonds:  1
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  3

Download Data

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