Natural Product: NPC200333

Natural Product ID:  NPC200333
Common Name:   Acetone
IUPAC Name:   propan-2-one
Synonyms:   2-Propanone; Acetone; Dimethyl ketone; Dimethylformaldehyde; Propan-2-one
Molecular Formula:   C3H6O
Standard InCHIKey:  CSCPPACGZOOCGX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H6O/c1-3(2)4/h1-2H3
Canonical SMILES:  CC(=O)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
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[18502700]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[21389975]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[10353310]
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[19259987]
NPO10477 Bomboo juice NA NA NA TCMSP*
NPO29657 Zanthoxyli pericarpium NA NA NA TCMSP*
NPO29668 Oroxyli semen NA NA NA TCMSP*
NPO7758 Streptomyces caespitosus Species Streptomycetaceae Bacteria StreptomeDB*
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*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ki = 30000 nM 12036355
NPT32 Organism Mus musculus Mus musculus IC50 > 7.3 ug/ml 15780639
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 100 nM PubChem BioAssay data set
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 0 mm 21244021
NPT1465 Organism Legionella pneumophila Legionella pneumophila MIC = 0 ug/ml 21244021
NPT2 Others Unspecified Potency 33498.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2660.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 178.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 558.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5588.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6270.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22454.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15089 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 NPC200333 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
0.8235 Intermediate Similarity NPC171188
0.8235 Intermediate Similarity NPC211453
0.7778 Intermediate Similarity NPC147212
0.7368 Intermediate Similarity NPC141986
0.7 Intermediate Similarity NPC222945
0.7 Intermediate Similarity NPC83723
0.7 Intermediate Similarity NPC32603
0.7 Intermediate Similarity NPC54016
0.6667 Remote Similarity NPC185768
0.6667 Remote Similarity NPC33928
0.6364 Remote Similarity NPC91093
0.6364 Remote Similarity NPC30338
0.6316 Remote Similarity NPC1502
0.6111 Remote Similarity NPC146289
0.6087 Remote Similarity NPC227197
0.6087 Remote Similarity NPC66624
0.6087 Remote Similarity NPC307594
0.5909 Remote Similarity NPC254524
0.5833 Remote Similarity NPC286233
0.5833 Remote Similarity NPC94980
0.5833 Remote Similarity NPC79591
0.56 Remote Similarity NPC100997

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC200333 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
0.6316 Remote Similarity NPD8200 Phase 2
0.619 Remote Similarity NPD8190 Phase 2
0.5833 Remote Similarity NPD8189 Approved
0.56 Remote Similarity NPD106 Approved

Structure

External Identifiers

PubChem CID   180
ChEMBL   CHEMBL14253
ZINC  

Physicochemical Properties

Molecular Weight:  58.04
ALogP:  -0.244
MLogP:  1.68
XLogP:  0.185
# Rotatable Bonds:  2
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

Download Data

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