Natural Product: NPC55113

Natural Product ID:  NPC55113
Common Name:   3,4,6-Tribromo-5-(Methylsulfonylmethyl)Benzene-1,2-Diol
IUPAC Name:   3,4,6-tribromo-5-(methylsulfonylmethyl)benzene-1,2-diol
Synonyms:  
Molecular Formula:   C8H7Br3O4S
Standard InCHIKey:  UQYHDNQXPJKICE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H7Br3O4S/c1-16(14,15)2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3
Canonical SMILES:  Brc1c(CS(=O)(=O)C)c(Br)c(c(c1O)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
NPO6092 Symphyocladia latiuscula Species Rhodomelaceae Eukaryota PMID[17602526]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 24000 nM 21650224

  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 NPC55113 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
0.8984 High Similarity NPC474536
0.8843 High Similarity NPC50782
0.8438 Intermediate Similarity NPC219444
0.8372 Intermediate Similarity NPC84606
0.8281 Intermediate Similarity NPC227976
0.8182 Intermediate Similarity NPC134219
0.812 Intermediate Similarity NPC13004
0.7868 Intermediate Similarity NPC105702
0.7826 Intermediate Similarity NPC303011
0.7794 Intermediate Similarity NPC150929
0.7704 Intermediate Similarity NPC220311
0.7704 Intermediate Similarity NPC142776
0.7676 Intermediate Similarity NPC168680
0.763 Intermediate Similarity NPC137117
0.7612 Intermediate Similarity NPC47790
0.7552 Intermediate Similarity NPC271942
0.7519 Intermediate Similarity NPC474146
0.75 Intermediate Similarity NPC110800
0.7482 Intermediate Similarity NPC85049
0.7429 Intermediate Similarity NPC226493
0.7429 Intermediate Similarity NPC160081
0.7391 Intermediate Similarity NPC43706
0.7361 Intermediate Similarity NPC224663
0.7338 Intermediate Similarity NPC474147
0.7338 Intermediate Similarity NPC473708
0.7313 Intermediate Similarity NPC38483
0.7279 Intermediate Similarity NPC136543
0.7273 Intermediate Similarity NPC244890
0.7273 Intermediate Similarity NPC163560
0.7222 Intermediate Similarity NPC245386
0.7185 Intermediate Similarity NPC117759
0.7143 Intermediate Similarity NPC160932
0.7131 Intermediate Similarity NPC475466
0.709 Intermediate Similarity NPC79844
0.7047 Intermediate Similarity NPC89341
0.6993 Remote Similarity NPC474614
0.6978 Remote Similarity NPC229213
0.6948 Remote Similarity NPC226514
0.6939 Remote Similarity NPC199089
0.6933 Remote Similarity NPC118794
0.6929 Remote Similarity NPC474169
0.6929 Remote Similarity NPC473572
0.6908 Remote Similarity NPC109346
0.6849 Remote Similarity NPC474135
0.6803 Remote Similarity NPC471328
0.6757 Remote Similarity NPC312155
0.6624 Remote Similarity NPC473608
0.6623 Remote Similarity NPC156356
0.6622 Remote Similarity NPC300678
0.6622 Remote Similarity NPC184465
0.6582 Remote Similarity NPC152947
0.6567 Remote Similarity NPC54543
0.6554 Remote Similarity NPC43613
0.6519 Remote Similarity NPC473358
0.6463 Remote Similarity NPC214553
0.6442 Remote Similarity NPC474535
0.6402 Remote Similarity NPC475697
0.6377 Remote Similarity NPC471488
0.6377 Remote Similarity NPC33244
0.637 Remote Similarity NPC471495
0.6364 Remote Similarity NPC477801
0.6364 Remote Similarity NPC471486
0.6364 Remote Similarity NPC477802
0.6345 Remote Similarity NPC68350
0.6345 Remote Similarity NPC197576
0.6345 Remote Similarity NPC81149
0.6345 Remote Similarity NPC131940
0.6345 Remote Similarity NPC230013
0.6333 Remote Similarity NPC166624
0.6331 Remote Similarity NPC94217
0.6319 Remote Similarity NPC40302
0.6319 Remote Similarity NPC137922
0.6319 Remote Similarity NPC474375
0.6289 Remote Similarity NPC88896
0.6279 Remote Similarity NPC107522
0.6276 Remote Similarity NPC175520
0.6276 Remote Similarity NPC97157
0.6276 Remote Similarity NPC295879
0.6276 Remote Similarity NPC25134
0.6276 Remote Similarity NPC159866
0.6276 Remote Similarity NPC64130
0.6259 Remote Similarity NPC76400
0.6258 Remote Similarity NPC135103
0.6242 Remote Similarity NPC184632
0.6214 Remote Similarity NPC115803
0.6212 Remote Similarity NPC223393
0.6207 Remote Similarity NPC173511
0.6207 Remote Similarity NPC88733
0.6194 Remote Similarity NPC52087
0.6188 Remote Similarity NPC113862
0.6183 Remote Similarity NPC109955
0.6181 Remote Similarity NPC180207
0.6181 Remote Similarity NPC41232
0.6181 Remote Similarity NPC63317
0.6178 Remote Similarity NPC250597
0.6176 Remote Similarity NPC191557
0.6174 Remote Similarity NPC202776
0.6139 Remote Similarity NPC79076
0.6138 Remote Similarity NPC226737
0.6138 Remote Similarity NPC299939
0.6138 Remote Similarity NPC47769
0.6138 Remote Similarity NPC196371
0.6138 Remote Similarity NPC153580
0.6136 Remote Similarity NPC131587
0.6119 Remote Similarity NPC196479
0.6105 Remote Similarity NPC288747
0.6093 Remote Similarity NPC99280
0.6074 Remote Similarity NPC79672
0.6074 Remote Similarity NPC471511
0.6074 Remote Similarity NPC120719
0.6074 Remote Similarity NPC7398
0.6065 Remote Similarity NPC309667
0.6049 Remote Similarity NPC178097
0.6045 Remote Similarity NPC110764
0.6043 Remote Similarity NPC471487
0.6042 Remote Similarity NPC104124
0.6042 Remote Similarity NPC191194
0.6027 Remote Similarity NPC170824
0.6015 Remote Similarity NPC275104
0.6014 Remote Similarity NPC105999
0.6013 Remote Similarity NPC259017
0.6012 Remote Similarity NPC475688
0.6 Remote Similarity NPC100395
0.6 Remote Similarity NPC86007
0.6 Remote Similarity NPC44270
0.5985 Remote Similarity NPC1786
0.5985 Remote Similarity NPC477814
0.5985 Remote Similarity NPC294902
0.5985 Remote Similarity NPC1075
0.5974 Remote Similarity NPC163810
0.5973 Remote Similarity NPC213414
0.5973 Remote Similarity NPC236265
0.5971 Remote Similarity NPC473372
0.5971 Remote Similarity NPC228343
0.5971 Remote Similarity NPC254833
0.5966 Remote Similarity NPC475120
0.5956 Remote Similarity NPC12278
0.5935 Remote Similarity NPC120114
0.5935 Remote Similarity NPC71888
0.5915 Remote Similarity NPC59387
0.5912 Remote Similarity NPC239291
0.5906 Remote Similarity NPC252149
0.5899 Remote Similarity NPC105727
0.5899 Remote Similarity NPC34864
0.5899 Remote Similarity NPC114392
0.5899 Remote Similarity NPC58427
0.5887 Remote Similarity NPC226250
0.587 Remote Similarity NPC19149
0.5857 Remote Similarity NPC7097
0.5857 Remote Similarity NPC36108
0.5857 Remote Similarity NPC233731
0.5857 Remote Similarity NPC246358
0.5844 Remote Similarity NPC11449
0.5844 Remote Similarity NPC178301
0.5839 Remote Similarity NPC116562
0.5839 Remote Similarity NPC296202
0.5833 Remote Similarity NPC129885
0.5833 Remote Similarity NPC294870
0.5827 Remote Similarity NPC176527
0.5823 Remote Similarity NPC213471
0.5822 Remote Similarity NPC71186
0.5816 Remote Similarity NPC174096
0.5816 Remote Similarity NPC147634
0.5816 Remote Similarity NPC120982
0.5816 Remote Similarity NPC226401
0.5816 Remote Similarity NPC222084
0.5816 Remote Similarity NPC79793
0.5804 Remote Similarity NPC264558
0.5804 Remote Similarity NPC95381
0.5804 Remote Similarity NPC148969
0.5789 Remote Similarity NPC38980
0.5786 Remote Similarity NPC233835
0.5779 Remote Similarity NPC222684
0.5779 Remote Similarity NPC206183
0.5779 Remote Similarity NPC478071
0.5775 Remote Similarity NPC78918
0.5775 Remote Similarity NPC257124
0.5775 Remote Similarity NPC297657
0.5775 Remote Similarity NPC268032
0.5775 Remote Similarity NPC173746
0.5775 Remote Similarity NPC257430
0.5775 Remote Similarity NPC8547
0.5775 Remote Similarity NPC179002
0.5775 Remote Similarity NPC156840
0.5775 Remote Similarity NPC139617
0.5775 Remote Similarity NPC280382
0.5775 Remote Similarity NPC187583
0.5772 Remote Similarity NPC7830
0.5769 Remote Similarity NPC249113
0.5764 Remote Similarity NPC328593
0.5764 Remote Similarity NPC33749
0.5764 Remote Similarity NPC261453
0.5759 Remote Similarity NPC475132
0.5759 Remote Similarity NPC474587
0.5745 Remote Similarity NPC62258
0.5745 Remote Similarity NPC55617
0.5742 Remote Similarity NPC475735
0.5742 Remote Similarity NPC473724
0.5734 Remote Similarity NPC131530
0.5734 Remote Similarity NPC51698

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC55113 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
0.7087 Intermediate Similarity NPD9244 Approved
0.5971 Remote Similarity NPD3022 Approved
0.5971 Remote Similarity NPD3021 Approved
0.5775 Remote Similarity NPD228 Approved
0.5704 Remote Similarity NPD9280 Clinical (unspecified phase)
0.5677 Remote Similarity NPD9718 Approved
0.5625 Remote Similarity NPD9379 Approved
0.5625 Remote Similarity NPD9377 Approved

Structure

External Identifiers

PubChem CID   16757398
ChEMBL   CHEMBL228910
ZINC  

Physicochemical Properties

Molecular Weight:  435.76
ALogP:  1.4345
MLogP:  1.46
XLogP:  2.105
# Rotatable Bonds:  8
Polar Surface Area:  82.98
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  16

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs