Natural Product: NPC103560

Natural Product ID:  NPC103560
Common Name:   4-Bromo-5-(Bromomethylene)Furan-2(5H)-One
IUPAC Name:   (5Z)-4-bromo-5-(bromomethylidene)furan-2-one
Synonyms:  
Molecular Formula:   C5H2Br2O2
Standard InCHIKey:  DPGLBHQUHFJRJS-RQOWECAXSA-N
Standard InCHI:  InChI=1S/C5H2Br2O2/c6-2-4-3(7)1-5(8)9-4/h1-2H/b4-2-
Canonical SMILES:  Br/C=C/1OC(=O)C=C1Br
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
NPO3186 Loranthus parasiticus Species Loranthaceae Eukaryota UNPD*
NPO8817 Herbertus sakuraii Species Herbertaceae Eukaryota UNPD*
NPO1625 Ovibos moschatus Species Bovidae Eukaryota UNPD*
NPO8146 Aniba megaphylla Species Lauraceae Eukaryota UNPD*
NPO9952 Isoplexis sceptrum Species Plantaginaceae Eukaryota UNPD*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota UNPD*
NPO4177 Libocedrus decurrens Species Cupressaceae Eukaryota UNPD*
NPO10434 Rhodospirillum rubrum Species Rhodospirillaceae Bacteria UNPD*
NPO11481 Elephantopus angustifolius Species Asteraceae Eukaryota UNPD*
NPO2055 Berberis integerrima Species Berberidaceae Eukaryota UNPD*
NPO13017 Sarcocephalus latifolius Species Rubiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 2708 nM 20580562
NPT1726 Organism Vibrio harveyi Vibrio harveyi GI50 = 3155 nM 20580562
NPT4195 Individual Protein Transcriptional activator protein lasR Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Inhibition = 13 % 26048802
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 128 ug/ml 26848110

  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 NPC103560 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
0.7143 Intermediate Similarity NPC122676
0.68 Remote Similarity NPC90490
0.6667 Remote Similarity NPC82446
0.6522 Remote Similarity NPC147824
0.65 Remote Similarity NPC53136
0.65 Remote Similarity NPC173409
0.6222 Remote Similarity NPC9290
0.6167 Remote Similarity NPC217537
0.6154 Remote Similarity NPC128520
0.6038 Remote Similarity NPC234084
0.6038 Remote Similarity NPC126184
0.5821 Remote Similarity NPC162571
0.5821 Remote Similarity NPC112983
0.5714 Remote Similarity NPC281043
0.5714 Remote Similarity NPC191643
0.5667 Remote Similarity NPC189700

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC103560 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
0.5745 Remote Similarity NPD9115 Approved

Structure

External Identifiers

PubChem CID   10131246
ChEMBL   CHEMBL1253219
ZINC  

Physicochemical Properties

Molecular Weight:  251.84
ALogP:  1.1222
MLogP:  1.57
XLogP:  2.312
# Rotatable Bonds:  2
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

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Similar NPs/Drugs