Natural Product: NPC52781

Natural Product ID:  NPC52781
Common Name:   3(Z)-Chlorofucin
IUPAC Name:   (1S,2S,4S,5R,7S,8S)-4-bromo-2-chloro-5-ethyl-8-[(Z)-pent-2-en-4-ynyl]-6,9-dioxabicyclo[5.2.1]decane
Synonyms:   3(Z)-Chlorofucin
Molecular Formula:   C15H20BrClO2
Standard InCHIKey:  VRGYZGMXCGNRKB-DFGSKXRTSA-N
Standard InCHI:  InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13-,14-,15-/m0/s1
Canonical SMILES:  C#C/C=CC[C@@H]1O[C@H]2C[C@@H]1O[C@H](CC)[C@H](C[C@@H]2Cl)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
NPO27012 Laurencia pannosa Species Rhodomelaceae Eukaryota Malaysia PMID[11374951]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2631 Organism Chromobacterium violaceum Chromobacterium violaceum MIC = 100 ug 19282186

  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 NPC52781 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
0.8243 Intermediate Similarity NPC473306
0.8108 Intermediate Similarity NPC477423
0.7867 Intermediate Similarity NPC473453
0.7838 Intermediate Similarity NPC477431
0.7632 Intermediate Similarity NPC325098
0.7342 Intermediate Similarity NPC477422
0.7326 Intermediate Similarity NPC477428
0.725 Intermediate Similarity NPC477421
0.7067 Intermediate Similarity NPC271000
0.6892 Remote Similarity NPC477430
0.6835 Remote Similarity NPC316572
0.675 Remote Similarity NPC323677
0.675 Remote Similarity NPC477429
0.65 Remote Similarity NPC471472
0.6486 Remote Similarity NPC26310
0.6234 Remote Similarity NPC477424
0.6154 Remote Similarity NPC30915
0.6136 Remote Similarity NPC473947
0.6098 Remote Similarity NPC473294
0.6 Remote Similarity NPC471460
0.5851 Remote Similarity NPC247826
0.5769 Remote Similarity NPC23418
0.5684 Remote Similarity NPC184461
0.5625 Remote Similarity NPC226872
0.5625 Remote Similarity NPC158368
0.5625 Remote Similarity NPC154908
0.5625 Remote Similarity NPC252851
0.5625 Remote Similarity NPC475405

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52781 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
NPD

Structure

External Identifiers

PubChem CID   11100112
ChEMBL   CHEMBL477735
ZINC  

Physicochemical Properties

Molecular Weight:  346.03
ALogP:  1.6981
MLogP:  2.67
XLogP:  3.91
# Rotatable Bonds:  6
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

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Similar NPs/Drugs