Natural Product: NPC202651

Natural Product ID:  NPC202651
Common Name:   Bruguiesulfurol
IUPAC Name:   (4R)-1,1-dioxodithiolan-4-ol
Synonyms:  
Molecular Formula:   C3H6O3S2
Standard InCHIKey:  NGIJTYOKLKCHNE-GSVOUGTGSA-N
Standard InCHI:  InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m1/s1
Canonical SMILES:  O[C@@H]1CSS(=O)(=O)C1
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
NPO4507 Bruguiera gymnorhiza Species Rhizophoraceae Eukaryota UNPD*
NPO84 Isoberlinia angolensis Species Fabaceae Eukaryota UNPD*
NPO25550 Buchenavia tetraphylla Species Combretaceae Eukaryota UNPD*
NPO15919 Streptomyces caelestis Species Streptomycetaceae Bacteria UNPD*
NPO16215 Umbilicaria cinereorufescens Species Umbilicariaceae Eukaryota UNPD*
NPO13013 Saccharothrix mutabilis Species Pseudonocardiaceae Bacteria UNPD*
NPO9951 Hyella caespitosa Species Hyellaceae Bacteria UNPD*
NPO17999 Sonneratia alba Species Lythraceae Eukaryota UNPD*
NPO16923 Cereus chrysacanthus Species Sagartiidae Eukaryota UNPD*
NPO17304 Sipunculus nudus Species Sipunculidae Eukaryota UNPD*
NPO16812 Ajuga bracteosa Species Lamiaceae Eukaryota UNPD*
NPO2550 Trichoderma citrinum Species Hypocreaceae Eukaryota UNPD*
NPO16329 Potebniamyces gallicola Species Phacidiaceae Eukaryota UNPD*
NPO10770 Ptilota pectinata Species Ceramiaceae Eukaryota UNPD*
NPO17375 Ceramium botryocarpum Species Ceramiaceae Eukaryota UNPD*
NPO18073 Justicia trinervia Species Acanthaceae Eukaryota UNPD*
NPO28821 Stichopus horrens Species Stichopodidae Eukaryota UNPD*
NPO21437 Rhododendron aureum Species Ericaceae Eukaryota UNPD*
NPO17921 Allium monspessulanum Species Amaryllidaceae Eukaryota UNPD*
NPO17339 Macaranga sinensis Species Euphorbiaceae Eukaryota UNPD*
NPO9189 Streptomyces atratus Species Streptomycetaceae Bacteria UNPD*
NPO5119 Pseudomonas chlororaphis Species Pseudomonadaceae Bacteria UNPD*
NPO14813 Agaricus silvaticus Species Agaricaceae Eukaryota UNPD*
NPO17844 Agaricus integer Species Agaricaceae Eukaryota UNPD*
NPO16566 Cinnamosma madagascariensis Species Canellaceae Eukaryota UNPD*
NPO15545 Veltheimia viridifolia Species Hyacinthaceae Eukaryota UNPD*
NPO15748 Hypoxis nyasica Species Hypoxidaceae Eukaryota UNPD*
NPO17602 Arbutus menziesii Species Ericaceae Eukaryota UNPD*
NPO26788 Sophora viciifolia Species Fabaceae Eukaryota UNPD*
NPO17145 Aegiceras corniculatum Species Primulaceae Eukaryota UNPD*
NPO28319 Ulva prolifera Species Ulvaceae Eukaryota UNPD*
NPO16456 Mirabilis jalapa Species Nyctaginaceae Eukaryota UNPD*
NPO8010 Otostegia fruticosa Species Lamiaceae Eukaryota UNPD*
NPO14002 Petalostemon purpureum Species Fabaceae Eukaryota UNPD*
NPO14575 Periploca forrestii Species Cosmopterigidae Eukaryota UNPD*
NPO22097 Plakinastrella clathrata Species Plakinidae Eukaryota UNPD*
NPO16052 Chromodoris obsoleta Species Chromodorididae Eukaryota UNPD*
NPO16695 Fumaria kraliki Species Papaveraceae Eukaryota UNPD*
NPO16455 Xylopia aethiopica Species Annonaceae Eukaryota UNPD*
NPO15004 Artemisia taurica Species Asteraceae Eukaryota UNPD*
NPO11760 Teucrium orientale Species Lamiaceae Eukaryota UNPD*
NPO4336 Echiochilon pauciflorum Species Boraginaceae Eukaryota UNPD*
NPO11408 Podocarpus amarus Species Podocarpaceae Eukaryota UNPD*
NPO13789 Paranephelius uniflorus Species Asteraceae Eukaryota UNPD*
NPO7905 Lepista irina Species Tricholomataceae Eukaryota UNPD*
NPO15599 Daldinia concentrica Species Xylariaceae Eukaryota UNPD*
NPO28868 Pardachirus pavoninus Species Soleidae Eukaryota UNPD*
NPO17071 Coeloseira pacifica Species Champiaceae Eukaryota UNPD*
NPO17218 Helichrysum nudifolium Species Asteraceae Eukaryota UNPD*
NPO2155 Tephroseris integrifolia Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 17500 nM 23942421

  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 NPC202651 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
0.6571 Remote Similarity NPC317060
0.6 Remote Similarity NPC85721

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC202651 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
0.871 High Similarity NPD8228 Approved
0.625 Remote Similarity NPD8231 Approved
0.6061 Remote Similarity NPD8548 Clinical (unspecified phase)
0.5854 Remote Similarity NPD9056 Approved
0.5854 Remote Similarity NPD9055 Approved
0.5806 Remote Similarity NPD8229 Phase 3
0.5758 Remote Similarity NPD8227 Approved
0.5758 Remote Similarity NPD8230 Phase 3
0.5625 Remote Similarity NPD7376 Approved

Structure

External Identifiers

PubChem CID   11513780
ChEMBL   CHEMBL2419097
ZINC  

Physicochemical Properties

Molecular Weight:  153.98
ALogP:  -0.3221
MLogP:  1.24
XLogP:  -0.667
# Rotatable Bonds:  1
Polar Surface Area:  88.05
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  8

Download Data

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