Natural Product: NPC474536

Natural Product ID:  NPC474536
Common Name:   2,3-Dibromo-4,5-Dihydroxybenzyl Methyl Sulfoxide
IUPAC Name:   3,4-dibromo-5-(methylsulfinylmethyl)benzene-1,2-diol
Synonyms:  
Molecular Formula:   C8H8Br2O3S
Standard InCHIKey:  SGHYNKCYNLIFCM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8Br2O3S/c1-14(13)3-4-2-5(11)8(12)7(10)6(4)9/h2,11-12H,3H2,1H3
Canonical SMILES:  CS(=O)Cc1cc(O)c(c(c1Br)Br)O
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
NPO14137 Rhodomela confervoides Species Rhodomelaceae Eukaryota PMID[15217289]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT547 Cell Line BGC-823 Homo sapiens IC50 > 10 ug/ml 21868221
NPT81 Cell Line A549 Homo sapiens IC50 > 10 ug/ml 18278859
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 100 ug/ml 9834160
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 10 ug/ml 9834160
NPT181 Cell Line Bel-7402 Homo sapiens IC50 > 10 ug/ml 9834160
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10 ug/ml 9834160
NPT20 Organism Candida albicans Candida albicans MIC > 100 ug/ml 9834160
NPT19 Organism Escherichia coli Escherichia coli MIC > 100 ug/ml 9834160

  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 NPC474536 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 NPC55113
0.8605 High Similarity NPC142776
0.8527 High Similarity NPC137117
0.8462 Intermediate Similarity NPC220311
0.8409 Intermediate Similarity NPC150929
0.8372 Intermediate Similarity NPC47790
0.8346 Intermediate Similarity NPC85049
0.8284 Intermediate Similarity NPC160081
0.8284 Intermediate Similarity NPC226493
0.8175 Intermediate Similarity NPC50782
0.8062 Intermediate Similarity NPC38483
0.8062 Intermediate Similarity NPC117759
0.806 Intermediate Similarity NPC13004
0.7971 Intermediate Similarity NPC244890
0.7971 Intermediate Similarity NPC163560
0.7929 Intermediate Similarity NPC224663
0.7914 Intermediate Similarity NPC245386
0.7879 Intermediate Similarity NPC136543
0.7863 Intermediate Similarity NPC474146
0.7852 Intermediate Similarity NPC43706
0.7829 Intermediate Similarity NPC79844
0.782 Intermediate Similarity NPC229213
0.7817 Intermediate Similarity NPC160932
0.7794 Intermediate Similarity NPC473708
0.7794 Intermediate Similarity NPC474147
0.7761 Intermediate Similarity NPC473572
0.7761 Intermediate Similarity NPC474169
0.7761 Intermediate Similarity NPC84606
0.7708 Intermediate Similarity NPC89341
0.7687 Intermediate Similarity NPC219444
0.7681 Intermediate Similarity NPC474614
0.7669 Intermediate Similarity NPC227976
0.7622 Intermediate Similarity NPC271942
0.7606 Intermediate Similarity NPC199089
0.7591 Intermediate Similarity NPC134219
0.7586 Intermediate Similarity NPC118794
0.7551 Intermediate Similarity NPC109346
0.7429 Intermediate Similarity NPC105702
0.7413 Intermediate Similarity NPC312155
0.7273 Intermediate Similarity NPC300678
0.7273 Intermediate Similarity NPC303011
0.726 Intermediate Similarity NPC156356
0.7237 Intermediate Similarity NPC473608
0.7222 Intermediate Similarity NPC471328
0.7209 Intermediate Similarity NPC471495
0.7203 Intermediate Similarity NPC43613
0.7154 Intermediate Similarity NPC107522
0.7153 Intermediate Similarity NPC184465
0.7153 Intermediate Similarity NPC474135
0.7143 Intermediate Similarity NPC168680
0.7113 Intermediate Similarity NPC214553
0.7099 Intermediate Similarity NPC473358
0.7068 Intermediate Similarity NPC76400
0.704 Intermediate Similarity NPC109955
0.7025 Intermediate Similarity NPC474535
0.7023 Intermediate Similarity NPC54543
0.6984 Remote Similarity NPC131587
0.6981 Remote Similarity NPC475697
0.6966 Remote Similarity NPC110800
0.6953 Remote Similarity NPC196479
0.6929 Remote Similarity NPC223393
0.6923 Remote Similarity NPC202776
0.6899 Remote Similarity NPC120719
0.6899 Remote Similarity NPC79672
0.6899 Remote Similarity NPC52087
0.6883 Remote Similarity NPC88896
0.6875 Remote Similarity NPC110764
0.6859 Remote Similarity NPC152947
0.685 Remote Similarity NPC275104
0.6849 Remote Similarity NPC166624
0.6842 Remote Similarity NPC471487
0.6842 Remote Similarity NPC184632
0.6822 Remote Similarity NPC477802
0.6822 Remote Similarity NPC477801
0.6815 Remote Similarity NPC471488
0.6794 Remote Similarity NPC477814
0.6776 Remote Similarity NPC250597
0.6769 Remote Similarity NPC471511
0.6769 Remote Similarity NPC12278
0.6767 Remote Similarity NPC473372
0.6765 Remote Similarity NPC94217
0.6727 Remote Similarity NPC191557
0.6718 Remote Similarity NPC239291
0.6691 Remote Similarity NPC191194
0.6691 Remote Similarity NPC33244
0.6691 Remote Similarity NPC59387
0.6667 Remote Similarity NPC471486
0.6667 Remote Similarity NPC1075
0.6667 Remote Similarity NPC1786
0.6667 Remote Similarity NPC19149
0.6667 Remote Similarity NPC294902
0.6647 Remote Similarity NPC288747
0.6646 Remote Similarity NPC7398
0.6642 Remote Similarity NPC246358
0.6642 Remote Similarity NPC7097
0.6642 Remote Similarity NPC228343
0.6642 Remote Similarity NPC254833
0.6642 Remote Similarity NPC233731
0.6642 Remote Similarity NPC115803
0.6642 Remote Similarity NPC36108
0.662 Remote Similarity NPC88733
0.662 Remote Similarity NPC173511
0.6617 Remote Similarity NPC176527
0.6596 Remote Similarity NPC63317
0.6596 Remote Similarity NPC180207
0.6596 Remote Similarity NPC41232
0.6582 Remote Similarity NPC226514
0.6577 Remote Similarity NPC163810
0.6567 Remote Similarity NPC105727
0.6567 Remote Similarity NPC58427
0.6567 Remote Similarity NPC34864
0.6567 Remote Similarity NPC114392
0.6567 Remote Similarity NPC233835
0.6549 Remote Similarity NPC153580
0.6549 Remote Similarity NPC299939
0.6549 Remote Similarity NPC226737
0.6549 Remote Similarity NPC170824
0.6548 Remote Similarity NPC475688
0.6544 Remote Similarity NPC257124
0.6544 Remote Similarity NPC173746
0.6544 Remote Similarity NPC78918
0.6544 Remote Similarity NPC8547
0.6544 Remote Similarity NPC139617
0.6544 Remote Similarity NPC156840
0.6544 Remote Similarity NPC226250
0.6535 Remote Similarity NPC475466
0.6533 Remote Similarity NPC71888
0.6533 Remote Similarity NPC120114
0.6528 Remote Similarity NPC131940
0.6528 Remote Similarity NPC68350
0.6528 Remote Similarity NPC197576
0.6528 Remote Similarity NPC81149
0.6528 Remote Similarity NPC230013
0.6519 Remote Similarity NPC178097
0.6519 Remote Similarity NPC62258
0.6519 Remote Similarity NPC55617
0.6503 Remote Similarity NPC137922
0.6503 Remote Similarity NPC40302
0.6491 Remote Similarity NPC475120
0.6486 Remote Similarity NPC99280
0.6471 Remote Similarity NPC120982
0.6471 Remote Similarity NPC79793
0.6471 Remote Similarity NPC147634
0.6471 Remote Similarity NPC222084
0.6471 Remote Similarity NPC174096
0.6471 Remote Similarity NPC226401
0.6458 Remote Similarity NPC97157
0.6458 Remote Similarity NPC159866
0.6458 Remote Similarity NPC175520
0.6458 Remote Similarity NPC296202
0.6458 Remote Similarity NPC25134
0.6458 Remote Similarity NPC64130
0.6458 Remote Similarity NPC295879
0.6454 Remote Similarity NPC104124
0.6449 Remote Similarity NPC95381
0.6449 Remote Similarity NPC264558
0.6449 Remote Similarity NPC148969
0.6447 Remote Similarity NPC309667
0.6423 Remote Similarity NPC257430
0.6423 Remote Similarity NPC297657
0.6423 Remote Similarity NPC248817
0.6423 Remote Similarity NPC268032
0.6423 Remote Similarity NPC150837
0.6423 Remote Similarity NPC179002
0.6423 Remote Similarity NPC187583
0.6408 Remote Similarity NPC44270
0.6408 Remote Similarity NPC86007
0.6403 Remote Similarity NPC261453
0.6403 Remote Similarity NPC142599
0.6403 Remote Similarity NPC328593
0.6403 Remote Similarity NPC33749
0.64 Remote Similarity NPC19680
0.64 Remote Similarity NPC27974
0.6389 Remote Similarity NPC474375
0.6389 Remote Similarity NPC7830
0.6377 Remote Similarity NPC51698
0.6377 Remote Similarity NPC146422
0.6377 Remote Similarity NPC131530
0.6377 Remote Similarity NPC471179
0.6371 Remote Similarity NPC197783
0.637 Remote Similarity NPC213414
0.6357 Remote Similarity NPC233669
0.6357 Remote Similarity NPC474967
0.6357 Remote Similarity NPC274678
0.6357 Remote Similarity NPC472893
0.6343 Remote Similarity NPC129885
0.6341 Remote Similarity NPC319826
0.6341 Remote Similarity NPC265146
0.6341 Remote Similarity NPC124436
0.6333 Remote Similarity NPC473724
0.6331 Remote Similarity NPC471485
0.632 Remote Similarity NPC23167
0.632 Remote Similarity NPC184169
0.6319 Remote Similarity NPC196371
0.6319 Remote Similarity NPC47769
0.6319 Remote Similarity NPC135103
0.6312 Remote Similarity NPC193067
0.6312 Remote Similarity NPC281277
0.6312 Remote Similarity NPC221049
0.6304 Remote Similarity NPC280382

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474536 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
0.7302 Intermediate Similarity NPD9244 Approved
0.6642 Remote Similarity NPD3022 Approved
0.6642 Remote Similarity NPD3021 Approved
0.6544 Remote Similarity NPD228 Approved
0.6377 Remote Similarity NPD9379 Approved
0.6377 Remote Similarity NPD9377 Approved
0.6341 Remote Similarity NPD111 Approved
0.6232 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6165 Remote Similarity NPD1242 Phase 1
0.6154 Remote Similarity NPD2934 Approved
0.6154 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6154 Remote Similarity NPD2933 Approved
0.6107 Remote Similarity NPD2859 Approved
0.6107 Remote Similarity NPD2860 Approved
0.6107 Remote Similarity NPD844 Approved
0.609 Remote Similarity NPD3020 Approved
0.6082 Remote Similarity NPD4010 Discontinued
0.6061 Remote Similarity NPD288 Approved
0.6053 Remote Similarity NPD1223 Clinical (unspecified phase)
0.6053 Remote Similarity NPD9718 Approved
0.6045 Remote Similarity NPD289 Clinical (unspecified phase)
0.6027 Remote Similarity NPD9381 Approved
0.6027 Remote Similarity NPD9384 Approved
0.5987 Remote Similarity NPD7742 Approved
0.5987 Remote Similarity NPD7743 Approved
0.5973 Remote Similarity NPD4379 Clinical (unspecified phase)
0.5973 Remote Similarity NPD9622 Approved
0.5933 Remote Similarity NPD9634 Clinical (unspecified phase)
0.5912 Remote Similarity NPD3540 Phase 1
0.5906 Remote Similarity NPD2337 Clinical (unspecified phase)
0.5894 Remote Similarity NPD3055 Approved
0.5894 Remote Similarity NPD3053 Approved
0.5894 Remote Similarity NPD4339 Clinical (unspecified phase)
0.5882 Remote Similarity NPD846 Approved
0.5882 Remote Similarity NPD940 Approved
0.5878 Remote Similarity NPD3143 Discontinued
0.5865 Remote Similarity NPD1809 Phase 2
0.5855 Remote Similarity NPD258 Approved
0.5855 Remote Similarity NPD257 Approved
0.5855 Remote Similarity NPD9619 Approved
0.5855 Remote Similarity NPD9621 Approved
0.5855 Remote Similarity NPD9620 Approved
0.585 Remote Similarity NPD1357 Approved
0.5849 Remote Similarity NPD3539 Phase 1
0.5839 Remote Similarity NPD9500 Approved
0.5833 Remote Similarity NPD475 Phase 2
0.5828 Remote Similarity NPD5311 Approved
0.5828 Remote Similarity NPD5310 Approved
0.5817 Remote Similarity NPD9494 Approved
0.5786 Remote Similarity NPD1169 Approved
0.5743 Remote Similarity NPD4235 Clinical (unspecified phase)
0.5742 Remote Similarity NPD3027 Phase 3
0.5714 Remote Similarity NPD1445 Approved
0.5714 Remote Similarity NPD1444 Approved
0.5714 Remote Similarity NPD845 Approved
0.5714 Remote Similarity NPD1530 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9569 Approved
0.5705 Remote Similarity NPD597 Approved
0.5705 Remote Similarity NPD601 Approved
0.5705 Remote Similarity NPD3145 Approved
0.5705 Remote Similarity NPD3144 Approved
0.5705 Remote Similarity NPD598 Approved
0.5704 Remote Similarity NPD4750 Phase 3
0.5695 Remote Similarity NPD9269 Phase 2
0.5692 Remote Similarity NPD9094 Approved
0.5683 Remote Similarity NPD9608 Approved
0.5683 Remote Similarity NPD9610 Approved
0.5677 Remote Similarity NPD1529 Clinical (unspecified phase)
0.5676 Remote Similarity NPD7330 Discontinued
0.5672 Remote Similarity NPD9296 Approved
0.5669 Remote Similarity NPD259 Phase 1
0.5669 Remote Similarity NPD2674 Phase 3
0.5669 Remote Similarity NPD1136 Approved
0.5669 Remote Similarity NPD1130 Approved
0.5669 Remote Similarity NPD1132 Approved
0.5655 Remote Similarity NPD5283 Phase 1
0.5641 Remote Similarity NPD9537 Phase 1
0.5641 Remote Similarity NPD9536 Phase 1
0.5633 Remote Similarity NPD825 Approved
0.5633 Remote Similarity NPD3619 Clinical (unspecified phase)
0.5633 Remote Similarity NPD826 Approved
0.5633 Remote Similarity NPD3620 Phase 2
0.5633 Remote Similarity NPD1558 Phase 1
0.5629 Remote Similarity NPD3092 Approved
0.5621 Remote Similarity NPD3111 Phase 1
0.5616 Remote Similarity NPD9299 Approved
0.5605 Remote Similarity NPD2028 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   11267923
ChEMBL   CHEMBL471277
ZINC  

Physicochemical Properties

Molecular Weight:  341.86
ALogP:  0.4497
MLogP:  1.68
XLogP:  0.863
# Rotatable Bonds:  7
Polar Surface Area:  76.74
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  14

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs