Natural Product: NPC84606

Natural Product ID:  NPC84606
Common Name:   4-(2,3,6-Tribromo-4,5-Dihydroxyphenethyl)-3,5,6-Tribromobenzene-1,2-Diol
IUPAC Name:   3,4,6-tribromo-5-[2-(2,3,6-tribromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
Synonyms:  
Molecular Formula:   C14H8Br6O4
Standard InCHIKey:  BZEYCLLGAOYHSK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H8Br6O4/c15-5-3(7(17)11(21)13(23)9(5)19)1-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2
Canonical SMILES:  Brc1c(CCc2c(Br)c(O)c(c(c2Br)Br)O)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 = 10200 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 NPC84606 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
0.9914 High Similarity NPC219444
0.9504 High Similarity NPC13004
0.918 High Similarity NPC220311
0.906 High Similarity NPC50782
0.904 High Similarity NPC105702
0.8976 High Similarity NPC303011
0.8923 High Similarity NPC168680
0.877 High Similarity NPC227976
0.8636 High Similarity NPC271942
0.8607 High Similarity NPC38483
0.8504 High Similarity NPC134219
0.8473 Intermediate Similarity NPC244890
0.8473 Intermediate Similarity NPC163560
0.8372 Intermediate Similarity NPC55113
0.8346 Intermediate Similarity NPC137117
0.8284 Intermediate Similarity NPC224663
0.8271 Intermediate Similarity NPC245386
0.8231 Intermediate Similarity NPC150929
0.8175 Intermediate Similarity NPC118794
0.8168 Intermediate Similarity NPC474614
0.8162 Intermediate Similarity NPC160932
0.8047 Intermediate Similarity NPC47790
0.8043 Intermediate Similarity NPC89341
0.8 Intermediate Similarity NPC142776
0.8 Intermediate Similarity NPC109346
0.7953 Intermediate Similarity NPC474146
0.7934 Intermediate Similarity NPC54543
0.7926 Intermediate Similarity NPC471328
0.7895 Intermediate Similarity NPC85049
0.7868 Intermediate Similarity NPC312155
0.7836 Intermediate Similarity NPC160081
0.7836 Intermediate Similarity NPC226493
0.7803 Intermediate Similarity NPC43706
0.7778 Intermediate Similarity NPC110800
0.7761 Intermediate Similarity NPC474536
0.7744 Intermediate Similarity NPC473708
0.7744 Intermediate Similarity NPC474147
0.7724 Intermediate Similarity NPC473358
0.7721 Intermediate Similarity NPC300678
0.7698 Intermediate Similarity NPC156356
0.7692 Intermediate Similarity NPC136543
0.768 Intermediate Similarity NPC471488
0.7647 Intermediate Similarity NPC43613
0.7615 Intermediate Similarity NPC471486
0.7586 Intermediate Similarity NPC475466
0.7561 Intermediate Similarity NPC471495
0.754 Intermediate Similarity NPC33244
0.75 Intermediate Similarity NPC79844
0.7462 Intermediate Similarity NPC117759
0.7397 Intermediate Similarity NPC88896
0.7368 Intermediate Similarity NPC229213
0.7365 Intermediate Similarity NPC152947
0.7344 Intermediate Similarity NPC94217
0.7313 Intermediate Similarity NPC474169
0.7313 Intermediate Similarity NPC473572
0.7303 Intermediate Similarity NPC474535
0.7297 Intermediate Similarity NPC226514
0.7255 Intermediate Similarity NPC475697
0.7236 Intermediate Similarity NPC471511
0.7219 Intermediate Similarity NPC135103
0.7183 Intermediate Similarity NPC199089
0.7165 Intermediate Similarity NPC471487
0.7092 Intermediate Similarity NPC474135
0.7087 Intermediate Similarity NPC473372
0.7059 Intermediate Similarity NPC105999
0.7047 Intermediate Similarity NPC113862
0.704 Intermediate Similarity NPC239291
0.7037 Intermediate Similarity NPC474375
0.7037 Intermediate Similarity NPC137922
0.7037 Intermediate Similarity NPC40302
0.702 Intermediate Similarity NPC7398
0.6992 Remote Similarity NPC223393
0.6985 Remote Similarity NPC159866
0.6985 Remote Similarity NPC64130
0.6985 Remote Similarity NPC175520
0.6985 Remote Similarity NPC295879
0.6985 Remote Similarity NPC97157
0.6985 Remote Similarity NPC25134
0.6953 Remote Similarity NPC254833
0.6953 Remote Similarity NPC228343
0.6934 Remote Similarity NPC81149
0.6934 Remote Similarity NPC131940
0.6934 Remote Similarity NPC68350
0.6934 Remote Similarity NPC230013
0.6934 Remote Similarity NPC197576
0.6899 Remote Similarity NPC120982
0.6899 Remote Similarity NPC147634
0.6899 Remote Similarity NPC79793
0.6899 Remote Similarity NPC226401
0.6899 Remote Similarity NPC174096
0.6889 Remote Similarity NPC41232
0.6889 Remote Similarity NPC63317
0.6884 Remote Similarity NPC236265
0.6884 Remote Similarity NPC213414
0.6846 Remote Similarity NPC257430
0.6846 Remote Similarity NPC268032
0.6846 Remote Similarity NPC179002
0.6846 Remote Similarity NPC187583
0.6838 Remote Similarity NPC226737
0.6838 Remote Similarity NPC196371
0.6838 Remote Similarity NPC153580
0.6838 Remote Similarity NPC47769
0.6838 Remote Similarity NPC299939
0.6829 Remote Similarity NPC109955
0.6822 Remote Similarity NPC62258
0.6822 Remote Similarity NPC55617
0.6788 Remote Similarity NPC88733
0.6788 Remote Similarity NPC173511
0.6744 Remote Similarity NPC233835
0.6742 Remote Similarity NPC76400
0.6742 Remote Similarity NPC471485
0.6741 Remote Similarity NPC104124
0.6739 Remote Similarity NPC296202
0.6732 Remote Similarity NPC473608
0.6718 Remote Similarity NPC297657
0.6715 Remote Similarity NPC170824
0.6693 Remote Similarity NPC120719
0.6692 Remote Similarity NPC120280
0.6692 Remote Similarity NPC115803
0.6691 Remote Similarity NPC44270
0.6691 Remote Similarity NPC86007
0.669 Remote Similarity NPC214553
0.6687 Remote Similarity NPC288747
0.6667 Remote Similarity NPC274678
0.6667 Remote Similarity NPC110764
0.6667 Remote Similarity NPC7830
0.6667 Remote Similarity NPC184632
0.6643 Remote Similarity NPC99280
0.6643 Remote Similarity NPC478071
0.6642 Remote Similarity NPC472893
0.6642 Remote Similarity NPC180207
0.6618 Remote Similarity NPC191194
0.6615 Remote Similarity NPC114392
0.6615 Remote Similarity NPC105727
0.6615 Remote Similarity NPC58427
0.6615 Remote Similarity NPC34864
0.6614 Remote Similarity NPC196479
0.6597 Remote Similarity NPC473724
0.6597 Remote Similarity NPC11449
0.6597 Remote Similarity NPC475735
0.6589 Remote Similarity NPC477814
0.6588 Remote Similarity NPC249113
0.6568 Remote Similarity NPC129885
0.6562 Remote Similarity NPC38980
0.6562 Remote Similarity NPC12278
0.6556 Remote Similarity NPC79076
0.6544 Remote Similarity NPC277588
0.6544 Remote Similarity NPC610
0.6544 Remote Similarity NPC145023
0.6544 Remote Similarity NPC293619
0.6544 Remote Similarity NPC175799
0.6544 Remote Similarity NPC200988
0.6541 Remote Similarity NPC471179
0.6538 Remote Similarity NPC176527
0.6532 Remote Similarity NPC107522
0.6508 Remote Similarity NPC131587
0.6496 Remote Similarity NPC470626
0.6496 Remote Similarity NPC144343
0.6496 Remote Similarity NPC86198
0.6496 Remote Similarity NPC71186
0.6493 Remote Similarity NPC317869
0.6471 Remote Similarity NPC299252
0.6471 Remote Similarity NPC277394
0.6471 Remote Similarity NPC61062
0.6467 Remote Similarity NPC81137
0.6449 Remote Similarity NPC109371
0.6449 Remote Similarity NPC470214
0.6449 Remote Similarity NPC70084
0.6449 Remote Similarity NPC191866
0.6449 Remote Similarity NPC470215
0.6443 Remote Similarity NPC177967
0.6443 Remote Similarity NPC471237
0.6438 Remote Similarity NPC259017
0.6434 Remote Similarity NPC52087
0.6429 Remote Similarity NPC84426
0.6423 Remote Similarity NPC278652
0.6423 Remote Similarity NPC45040
0.6418 Remote Similarity NPC51698
0.6414 Remote Similarity NPC206183
0.6414 Remote Similarity NPC222684
0.6414 Remote Similarity NPC474091
0.6407 Remote Similarity NPC226001
0.6407 Remote Similarity NPC469979
0.6403 Remote Similarity NPC165133
0.6403 Remote Similarity NPC242885
0.6403 Remote Similarity NPC34634
0.6403 Remote Similarity NPC265454
0.6403 Remote Similarity NPC472071
0.6403 Remote Similarity NPC56214
0.6403 Remote Similarity NPC475245
0.6403 Remote Similarity NPC227217
0.6403 Remote Similarity NPC95614
0.6403 Remote Similarity NPC232316
0.6403 Remote Similarity NPC117780
0.6391 Remote Similarity NPC222084
0.6389 Remote Similarity NPC159987
0.6389 Remote Similarity NPC78061
0.6389 Remote Similarity NPC122359
0.6376 Remote Similarity NPC309667
0.637 Remote Similarity NPC59387

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC84606 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
0.7236 Intermediate Similarity NPD9244 Approved
0.6953 Remote Similarity NPD3021 Approved
0.6953 Remote Similarity NPD3022 Approved
0.6303 Remote Similarity NPD4010 Discontinued
0.627 Remote Similarity NPD2859 Approved
0.627 Remote Similarity NPD2860 Approved
0.625 Remote Similarity NPD3020 Approved
0.6222 Remote Similarity NPD228 Approved
0.619 Remote Similarity NPD2934 Approved
0.619 Remote Similarity NPD2933 Approved
0.619 Remote Similarity NPD9718 Approved
0.6176 Remote Similarity NPD9379 Approved
0.6176 Remote Similarity NPD9377 Approved
0.6118 Remote Similarity NPD1169 Approved
0.6081 Remote Similarity NPD1223 Clinical (unspecified phase)
0.6077 Remote Similarity NPD1242 Phase 1
0.6054 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6029 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6014 Remote Similarity NPD1529 Clinical (unspecified phase)
0.5973 Remote Similarity NPD3027 Phase 3
0.5959 Remote Similarity NPD5311 Approved
0.5959 Remote Similarity NPD5310 Approved
0.5938 Remote Similarity NPD1432 Clinical (unspecified phase)
0.5918 Remote Similarity NPD3055 Approved
0.5918 Remote Similarity NPD3053 Approved
0.5899 Remote Similarity NPD5283 Phase 1
0.5891 Remote Similarity NPD844 Approved
0.589 Remote Similarity NPD4379 Clinical (unspecified phase)
0.5855 Remote Similarity NPD943 Approved
0.5855 Remote Similarity NPD1612 Clinical (unspecified phase)
0.5855 Remote Similarity NPD1613 Approved
0.5846 Remote Similarity NPD288 Approved
0.5833 Remote Similarity NPD9381 Approved
0.5833 Remote Similarity NPD9384 Approved
0.5833 Remote Similarity NPD289 Clinical (unspecified phase)
0.5828 Remote Similarity NPD2028 Clinical (unspecified phase)
0.5822 Remote Similarity NPD2337 Clinical (unspecified phase)
0.5809 Remote Similarity NPD2342 Discontinued
0.5772 Remote Similarity NPD257 Approved
0.5772 Remote Similarity NPD258 Approved
0.5769 Remote Similarity NPD1809 Phase 2
0.5752 Remote Similarity NPD3061 Approved
0.5752 Remote Similarity NPD3059 Approved
0.5752 Remote Similarity NPD3062 Approved
0.5749 Remote Similarity NPD2296 Approved
0.5743 Remote Similarity NPD9634 Clinical (unspecified phase)
0.5726 Remote Similarity NPD111 Approved
0.5714 Remote Similarity NPD7635 Approved
0.5677 Remote Similarity NPD5314 Approved
0.5676 Remote Similarity NPD9622 Approved
0.5672 Remote Similarity NPD846 Approved
0.5672 Remote Similarity NPD940 Approved
0.5669 Remote Similarity NPD1632 Clinical (unspecified phase)
0.5655 Remote Similarity NPD4288 Approved
0.5649 Remote Similarity NPD1558 Phase 1
0.5649 Remote Similarity NPD3620 Phase 2
0.5649 Remote Similarity NPD3619 Clinical (unspecified phase)
0.5646 Remote Similarity NPD3092 Approved
0.5629 Remote Similarity NPD9569 Approved
0.5616 Remote Similarity NPD2286 Discontinued
0.5615 Remote Similarity NPD845 Approved
0.5612 Remote Similarity NPD1792 Phase 2
0.5612 Remote Similarity NPD4750 Phase 3
0.56 Remote Similarity NPD3094 Phase 2

Structure

External Identifiers

PubChem CID   16757397
ChEMBL   CHEMBL387516
ZINC  

Physicochemical Properties

Molecular Weight:  713.55
ALogP:  3.6164
MLogP:  1.9
XLogP:  5.086
# Rotatable Bonds:  13
Polar Surface Area:  80.92
# H-Bond Aceptor:  0
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  24

Download Data

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