Natural Product: NPC94980

Natural Product ID:  NPC94980
Common Name:   But-3-En-2-One
IUPAC Name:   but-3-en-2-one
Synonyms:  
Molecular Formula:   C4H6O
Standard InCHIKey:  FUSUHKVFWTUUBE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
Canonical SMILES:  CC(=O)C=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
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO29657 Zanthoxyli pericarpium NA NA NA TCMSP*
NPO24529 Streptomyces griseoruber Species Streptomycetaceae Bacteria StreptomeDB*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 60237.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 426.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26668.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8.4 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 NPC94980 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
0.8889 High Similarity NPC155900
0.7419 Intermediate Similarity NPC304788
0.7059 Intermediate Similarity NPC220061
0.697 Remote Similarity NPC269641
0.6875 Remote Similarity NPC266979
0.6667 Remote Similarity NPC12889
0.6667 Remote Similarity NPC217923
0.6571 Remote Similarity NPC24833
0.6471 Remote Similarity NPC72258
0.6452 Remote Similarity NPC8466
0.6389 Remote Similarity NPC130923
0.6316 Remote Similarity NPC7754
0.6316 Remote Similarity NPC270170
0.6286 Remote Similarity NPC75204
0.6207 Remote Similarity NPC235797
0.6111 Remote Similarity NPC8416
0.6111 Remote Similarity NPC279300
0.6053 Remote Similarity NPC2741
0.6053 Remote Similarity NPC113082
0.6053 Remote Similarity NPC111474
0.6 Remote Similarity NPC216921
0.5946 Remote Similarity NPC155880
0.5946 Remote Similarity NPC92863
0.5882 Remote Similarity NPC144407
0.5854 Remote Similarity NPC145755
0.5854 Remote Similarity NPC471753
0.5854 Remote Similarity NPC267514
0.5833 Remote Similarity NPC200333
0.5833 Remote Similarity NPC38497
0.5789 Remote Similarity NPC33761
0.5769 Remote Similarity NPC211453
0.5769 Remote Similarity NPC171188
0.5714 Remote Similarity NPC158853
0.5714 Remote Similarity NPC146507
0.5676 Remote Similarity NPC254764
0.5676 Remote Similarity NPC185839
0.5641 Remote Similarity NPC8270
0.5641 Remote Similarity NPC323278
0.5625 Remote Similarity NPC20903

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94980 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
0.6154 Remote Similarity NPD9297 Discontinued
0.6154 Remote Similarity NPD9091 Suspended
0.5714 Remote Similarity NPD9090 Phase 3
0.5625 Remote Similarity NPD8187 Phase 3

Structure

External Identifiers

PubChem CID   6570
ChEMBL   CHEMBL1600824
ZINC  

Physicochemical Properties

Molecular Weight:  70.04
ALogP:  0.3469
MLogP:  1.79
XLogP:  0.474
# Rotatable Bonds:  2
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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Biological Activities  
Similar NPs/Drugs