Natural Product: NPC280312

Natural Product ID:  NPC280312
Common Name:   3,3-Dibromoprop-2-Enoic Acid
IUPAC Name:   3,3-dibromoprop-2-enoic acid
Synonyms:  
Molecular Formula:   C3H2Br2O2
Standard InCHIKey:  VWWPGQPTCCQNIO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)
Canonical SMILES:  BrC(=CC(=O)O)Br
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
NPO14808 Ainsliaea dissecta Species Asteraceae Eukaryota UNPD*
NPO13323 Uncaria quadrangularis Species Rubiaceae Eukaryota UNPD*
NPO16800 Pulicaria dysenterica Species Asteraceae Eukaryota UNPD*
NPO17890 Platycarphella carlinoides Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency = 163.6 nM PubChem BioAssay data set
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 50118.7 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35481.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 11689.1 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 32.9 nM PubChem BioAssay data set
NPT586 Organism Giardia Giardia Potency 818 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 NPC280312 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
0.7667 Intermediate Similarity NPC20903
0.6571 Remote Similarity NPC98098
0.6571 Remote Similarity NPC224651
0.6552 Remote Similarity NPC102686
0.6389 Remote Similarity NPC297363
0.6389 Remote Similarity NPC60675
0.6216 Remote Similarity NPC308418
0.6111 Remote Similarity NPC217161
0.6053 Remote Similarity NPC107877
0.5897 Remote Similarity NPC63598
0.5882 Remote Similarity NPC323552
0.575 Remote Similarity NPC298413
0.561 Remote Similarity NPC8270

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC280312 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
0.7667 Intermediate Similarity NPD8187 Phase 3
0.6571 Remote Similarity NPD8573 Approved

Structure

External Identifiers

PubChem CID   13250147
ChEMBL   CHEMBL1521683
ZINC  

Physicochemical Properties

Molecular Weight:  227.84
ALogP:  1.3198
MLogP:  1.35
XLogP:  1.657
# Rotatable Bonds:  4
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs