Natural Product: NPC473572

Natural Product ID:  NPC473572
Common Name:   3-Bromo-5-(Ethoxymethyl)Benzene-1,2-Diol
IUPAC Name:   3-bromo-5-(ethoxymethyl)benzene-1,2-diol
Synonyms:  
Molecular Formula:   C9H11BrO3
Standard InCHIKey:  WFJLHSXDWRSDQZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H11BrO3/c1-2-13-5-6-3-7(10)9(12)8(11)4-6/h3-4,11-12H,2,5H2,1H3
Canonical SMILES:  CCOCc1cc(O)c(c(c1)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
NPO32930 polysiphonia lanosa Species Rhodomelaceae Eukaryota PMID[15387639]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT579 Cell Line DLD-1 Homo sapiens IC50 = 35100 nM 23855338

  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 NPC473572 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
1.0 High Similarity NPC474169
0.9914 High Similarity NPC229213
0.9504 High Similarity NPC473708
0.9504 High Similarity NPC474147
0.9431 High Similarity NPC226493
0.9431 High Similarity NPC160081
0.9421 High Similarity NPC43706
0.935 High Similarity NPC85049
0.9145 High Similarity NPC79844
0.8984 High Similarity NPC245386
0.8852 High Similarity NPC136543
0.8779 High Similarity NPC156356
0.8722 High Similarity NPC89341
0.8712 High Similarity NPC160932
0.8689 High Similarity NPC474146
0.864 High Similarity NPC137117
0.8636 High Similarity NPC271942
0.8629 High Similarity NPC47790
0.8504 High Similarity NPC134219
0.8455 Intermediate Similarity NPC38483
0.8455 Intermediate Similarity NPC117759
0.845 Intermediate Similarity NPC474614
0.8394 Intermediate Similarity NPC109346
0.8372 Intermediate Similarity NPC150929
0.8258 Intermediate Similarity NPC303011
0.8258 Intermediate Similarity NPC300678
0.8248 Intermediate Similarity NPC184632
0.8195 Intermediate Similarity NPC163560
0.8099 Intermediate Similarity NPC7398
0.8 Intermediate Similarity NPC142776
0.8 Intermediate Similarity NPC220311
0.7972 Intermediate Similarity NPC152947
0.7958 Intermediate Similarity NPC178097
0.7956 Intermediate Similarity NPC168680
0.792 Intermediate Similarity NPC221049
0.791 Intermediate Similarity NPC43613
0.7891 Intermediate Similarity NPC227976
0.7883 Intermediate Similarity NPC224663
0.7874 Intermediate Similarity NPC181969
0.7874 Intermediate Similarity NPC320987
0.7874 Intermediate Similarity NPC477803
0.7829 Intermediate Similarity NPC470804
0.7823 Intermediate Similarity NPC264558
0.7815 Intermediate Similarity NPC12278
0.7812 Intermediate Similarity NPC148615
0.7812 Intermediate Similarity NPC35071
0.7812 Intermediate Similarity NPC177475
0.7795 Intermediate Similarity NPC255675
0.7794 Intermediate Similarity NPC244890
0.7786 Intermediate Similarity NPC250597
0.7769 Intermediate Similarity NPC209567
0.7761 Intermediate Similarity NPC474536
0.7752 Intermediate Similarity NPC470414
0.7737 Intermediate Similarity NPC312155
0.7687 Intermediate Similarity NPC214553
0.768 Intermediate Similarity NPC76400
0.7667 Intermediate Similarity NPC38980
0.7661 Intermediate Similarity NPC156840
0.7661 Intermediate Similarity NPC8547
0.7661 Intermediate Similarity NPC139617
0.7661 Intermediate Similarity NPC173746
0.7661 Intermediate Similarity NPC257124
0.7661 Intermediate Similarity NPC78918
0.7647 Intermediate Similarity NPC110764
0.7642 Intermediate Similarity NPC7097
0.7642 Intermediate Similarity NPC233731
0.7642 Intermediate Similarity NPC246358
0.7642 Intermediate Similarity NPC36108
0.7638 Intermediate Similarity NPC193067
0.7627 Intermediate Similarity NPC131587
0.7612 Intermediate Similarity NPC13004
0.7597 Intermediate Similarity NPC135961
0.7597 Intermediate Similarity NPC20674
0.7578 Intermediate Similarity NPC259638
0.7576 Intermediate Similarity NPC165375
0.7576 Intermediate Similarity NPC220598
0.7576 Intermediate Similarity NPC473451
0.7561 Intermediate Similarity NPC471495
0.7559 Intermediate Similarity NPC50782
0.7557 Intermediate Similarity NPC476343
0.7557 Intermediate Similarity NPC49341
0.7542 Intermediate Similarity NPC109955
0.754 Intermediate Similarity NPC95381
0.7538 Intermediate Similarity NPC229401
0.7537 Intermediate Similarity NPC58607
0.7537 Intermediate Similarity NPC191037
0.7537 Intermediate Similarity NPC178284
0.7536 Intermediate Similarity NPC471328
0.7521 Intermediate Similarity NPC107522
0.7519 Intermediate Similarity NPC257682
0.7519 Intermediate Similarity NPC131747
0.7519 Intermediate Similarity NPC146355
0.7518 Intermediate Similarity NPC158078
0.7517 Intermediate Similarity NPC88896
0.7483 Intermediate Similarity NPC305490
0.7483 Intermediate Similarity NPC475697
0.7481 Intermediate Similarity NPC319625
0.7481 Intermediate Similarity NPC147821
0.7481 Intermediate Similarity NPC292056
0.7481 Intermediate Similarity NPC41706
0.7481 Intermediate Similarity NPC118787
0.7481 Intermediate Similarity NPC183181
0.7481 Intermediate Similarity NPC111247
0.7481 Intermediate Similarity NPC163332
0.748 Intermediate Similarity NPC261453
0.748 Intermediate Similarity NPC33749
0.748 Intermediate Similarity NPC328593
0.7463 Intermediate Similarity NPC194519
0.7462 Intermediate Similarity NPC226629
0.7444 Intermediate Similarity NPC471693
0.7442 Intermediate Similarity NPC164386
0.744 Intermediate Similarity NPC473358
0.7438 Intermediate Similarity NPC196479
0.7426 Intermediate Similarity NPC474178
0.7426 Intermediate Similarity NPC245826
0.7426 Intermediate Similarity NPC184733
0.7426 Intermediate Similarity NPC128208
0.7426 Intermediate Similarity NPC129570
0.7426 Intermediate Similarity NPC252307
0.7426 Intermediate Similarity NPC45774
0.7426 Intermediate Similarity NPC21867
0.7426 Intermediate Similarity NPC11258
0.7426 Intermediate Similarity NPC282703
0.7424 Intermediate Similarity NPC147654
0.7422 Intermediate Similarity NPC474967
0.7422 Intermediate Similarity NPC233669
0.7417 Intermediate Similarity NPC474535
0.7415 Intermediate Similarity NPC473608
0.7413 Intermediate Similarity NPC118794
0.7405 Intermediate Similarity NPC180207
0.7402 Intermediate Similarity NPC471485
0.74 Intermediate Similarity NPC294870
0.7388 Intermediate Similarity NPC183446
0.7388 Intermediate Similarity NPC109822
0.7388 Intermediate Similarity NPC94276
0.7385 Intermediate Similarity NPC309434
0.7385 Intermediate Similarity NPC203124
0.7385 Intermediate Similarity NPC275519
0.7381 Intermediate Similarity NPC226250
0.7381 Intermediate Similarity NPC195873
0.7377 Intermediate Similarity NPC120719
0.7372 Intermediate Similarity NPC5851
0.7372 Intermediate Similarity NPC226855
0.7372 Intermediate Similarity NPC86030
0.7364 Intermediate Similarity NPC281277
0.736 Intermediate Similarity NPC54543
0.7353 Intermediate Similarity NPC165045
0.7353 Intermediate Similarity NPC118533
0.7353 Intermediate Similarity NPC159987
0.7353 Intermediate Similarity NPC78061
0.7353 Intermediate Similarity NPC122359
0.7353 Intermediate Similarity NPC5428
0.7344 Intermediate Similarity NPC217472
0.7339 Intermediate Similarity NPC227894
0.7339 Intermediate Similarity NPC251306
0.7338 Intermediate Similarity NPC474135
0.7333 Intermediate Similarity NPC148627
0.7328 Intermediate Similarity NPC311595
0.7328 Intermediate Similarity NPC24474
0.7319 Intermediate Similarity NPC145305
0.7319 Intermediate Similarity NPC257582
0.7319 Intermediate Similarity NPC242807
0.7319 Intermediate Similarity NPC187998
0.7319 Intermediate Similarity NPC174495
0.7319 Intermediate Similarity NPC64201
0.7319 Intermediate Similarity NPC153739
0.7319 Intermediate Similarity NPC92164
0.7319 Intermediate Similarity NPC42300
0.7319 Intermediate Similarity NPC77040
0.7319 Intermediate Similarity NPC241522
0.7313 Intermediate Similarity NPC136319
0.7313 Intermediate Similarity NPC84606
0.7313 Intermediate Similarity NPC212541
0.7313 Intermediate Similarity NPC84086
0.7308 Intermediate Similarity NPC39793
0.7308 Intermediate Similarity NPC65791
0.7308 Intermediate Similarity NPC293619
0.7305 Intermediate Similarity NPC199089
0.7302 Intermediate Similarity NPC137685
0.7299 Intermediate Similarity NPC472968
0.7299 Intermediate Similarity NPC72529
0.7295 Intermediate Similarity NPC477802
0.7295 Intermediate Similarity NPC477801
0.7295 Intermediate Similarity NPC305205
0.7293 Intermediate Similarity NPC7830
0.7293 Intermediate Similarity NPC145780
0.7293 Intermediate Similarity NPC266045
0.7293 Intermediate Similarity NPC285289
0.7273 Intermediate Similarity NPC202474
0.7273 Intermediate Similarity NPC247364
0.7273 Intermediate Similarity NPC232084
0.7273 Intermediate Similarity NPC223393
0.7273 Intermediate Similarity NPC10932
0.7273 Intermediate Similarity NPC61516
0.7266 Intermediate Similarity NPC40432
0.7266 Intermediate Similarity NPC115207
0.7266 Intermediate Similarity NPC470095
0.7266 Intermediate Similarity NPC277804
0.7266 Intermediate Similarity NPC7171
0.7266 Intermediate Similarity NPC158079

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473572 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
0.7661 Intermediate Similarity NPD228 Approved
0.7246 Intermediate Similarity NPD3027 Phase 3
0.7163 Intermediate Similarity NPD230 Phase 1
0.7101 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD1613 Approved
0.7087 Intermediate Similarity NPD3022 Approved
0.7087 Intermediate Similarity NPD3021 Approved
0.705 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD9381 Approved
0.7015 Intermediate Similarity NPD9384 Approved
0.696 Remote Similarity NPD9244 Approved
0.6934 Remote Similarity NPD9622 Approved
0.6912 Remote Similarity NPD3705 Approved
0.6853 Remote Similarity NPD1558 Phase 1
0.6815 Remote Similarity NPD1357 Approved
0.6812 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6803 Remote Similarity NPD7266 Discontinued
0.6803 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6794 Remote Similarity NPD9377 Approved
0.6794 Remote Similarity NPD9379 Approved
0.6786 Remote Similarity NPD9621 Approved
0.6786 Remote Similarity NPD9620 Approved
0.6786 Remote Similarity NPD9619 Approved
0.6744 Remote Similarity NPD2684 Approved
0.6741 Remote Similarity NPD9545 Approved
0.6738 Remote Similarity NPD9494 Approved
0.672 Remote Similarity NPD1242 Phase 1
0.6719 Remote Similarity NPD968 Approved
0.6667 Remote Similarity NPD111 Approved
0.6667 Remote Similarity NPD290 Approved
0.6621 Remote Similarity NPD3620 Phase 2
0.6621 Remote Similarity NPD3619 Clinical (unspecified phase)
0.662 Remote Similarity NPD2861 Phase 2
0.6618 Remote Similarity NPD1548 Phase 1
0.6617 Remote Similarity NPD5283 Phase 1
0.6597 Remote Similarity NPD597 Approved
0.6597 Remote Similarity NPD601 Approved
0.6597 Remote Similarity NPD598 Approved
0.6587 Remote Similarity NPD289 Clinical (unspecified phase)
0.6585 Remote Similarity NPD2933 Approved
0.6585 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6585 Remote Similarity NPD2934 Approved
0.6585 Remote Similarity NPD9296 Approved
0.6552 Remote Similarity NPD2674 Phase 3
0.6552 Remote Similarity NPD1130 Approved
0.6552 Remote Similarity NPD1136 Approved
0.6552 Remote Similarity NPD1132 Approved
0.6547 Remote Similarity NPD1610 Phase 2
0.6541 Remote Similarity NPD7843 Approved
0.6535 Remote Similarity NPD846 Approved
0.6535 Remote Similarity NPD940 Approved
0.6532 Remote Similarity NPD2859 Approved
0.6532 Remote Similarity NPD2860 Approved
0.6532 Remote Similarity NPD844 Approved
0.6519 Remote Similarity NPD6671 Approved
0.6519 Remote Similarity NPD7157 Approved
0.6513 Remote Similarity NPD6190 Approved
0.6508 Remote Similarity NPD3020 Approved
0.6503 Remote Similarity NPD4010 Discontinued
0.6494 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6483 Remote Similarity NPD3144 Approved
0.6483 Remote Similarity NPD3145 Approved
0.648 Remote Similarity NPD288 Approved
0.6454 Remote Similarity NPD2982 Phase 2
0.6454 Remote Similarity NPD2983 Phase 2
0.6429 Remote Similarity NPD1091 Approved
0.6418 Remote Similarity NPD821 Approved
0.6403 Remote Similarity NPD1778 Approved
0.6395 Remote Similarity NPD825 Approved
0.6395 Remote Similarity NPD3059 Approved
0.6395 Remote Similarity NPD3062 Approved
0.6395 Remote Similarity NPD826 Approved
0.6395 Remote Similarity NPD3061 Approved
0.6389 Remote Similarity NPD3018 Phase 2
0.6383 Remote Similarity NPD2981 Phase 2
0.6383 Remote Similarity NPD9269 Phase 2
0.6369 Remote Similarity NPD1653 Approved
0.6358 Remote Similarity NPD1375 Discontinued
0.6351 Remote Similarity NPD555 Phase 2
0.6345 Remote Similarity NPD4908 Phase 1
0.6338 Remote Similarity NPD4749 Approved
0.6323 Remote Similarity NPD1511 Approved
0.6319 Remote Similarity NPD6584 Phase 3
0.6316 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4750 Phase 3
0.6312 Remote Similarity NPD3092 Approved
0.6312 Remote Similarity NPD1934 Approved
0.6312 Remote Similarity NPD422 Phase 1
0.6309 Remote Similarity NPD823 Approved
0.6309 Remote Similarity NPD817 Approved
0.6309 Remote Similarity NPD5314 Approved
0.6304 Remote Similarity NPD5536 Phase 2
0.6301 Remote Similarity NPD9718 Approved
0.6294 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6294 Remote Similarity NPD6696 Suspended
0.6288 Remote Similarity NPD1358 Approved
0.6284 Remote Similarity NPD4060 Phase 1
0.6282 Remote Similarity NPD4123 Phase 3
0.6279 Remote Similarity NPD291 Approved
0.6275 Remote Similarity NPD3060 Approved
0.6275 Remote Similarity NPD4236 Phase 3
0.6275 Remote Similarity NPD4237 Approved
0.6273 Remote Similarity NPD2393 Clinical (unspecified phase)
0.627 Remote Similarity NPD1809 Phase 2
0.6259 Remote Similarity NPD1182 Approved
0.6259 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6259 Remote Similarity NPD4907 Clinical (unspecified phase)
0.625 Remote Similarity NPD3053 Approved
0.625 Remote Similarity NPD3055 Approved
0.625 Remote Similarity NPD3094 Phase 2
0.6242 Remote Similarity NPD2183 Approved
0.6242 Remote Similarity NPD1512 Approved
0.6242 Remote Similarity NPD2184 Approved
0.6241 Remote Similarity NPD3496 Discontinued
0.6234 Remote Similarity NPD8166 Discontinued
0.623 Remote Similarity NPD9094 Approved
0.6224 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6216 Remote Similarity NPD259 Phase 1
0.6216 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6212 Remote Similarity NPD3134 Approved
0.6207 Remote Similarity NPD257 Approved
0.6207 Remote Similarity NPD258 Approved
0.6207 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6204 Remote Similarity NPD9618 Approved
0.6204 Remote Similarity NPD9614 Approved
0.6194 Remote Similarity NPD2219 Phase 1
0.619 Remote Similarity NPD1223 Clinical (unspecified phase)
0.6184 Remote Similarity NPD9570 Approved
0.6181 Remote Similarity NPD5311 Approved
0.6181 Remote Similarity NPD5310 Approved
0.6181 Remote Similarity NPD8651 Approved
0.6179 Remote Similarity NPD9295 Approved
0.6173 Remote Similarity NPD2801 Approved
0.617 Remote Similarity NPD4626 Approved
0.6169 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6164 Remote Similarity NPD3686 Approved
0.6164 Remote Similarity NPD3687 Approved
0.6154 Remote Similarity NPD2235 Phase 2
0.6154 Remote Similarity NPD2231 Phase 2
0.6154 Remote Similarity NPD1608 Approved
0.6154 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6143 Remote Similarity NPD3091 Approved
0.6135 Remote Similarity NPD4288 Approved
0.6135 Remote Similarity NPD2296 Approved
0.6133 Remote Similarity NPD5735 Approved
0.6122 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6121 Remote Similarity NPD6234 Discontinued
0.6115 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6582 Phase 2
0.6111 Remote Similarity NPD6583 Phase 3
0.6111 Remote Similarity NPD845 Approved
0.6107 Remote Similarity NPD9500 Approved
0.6101 Remote Similarity NPD2122 Discontinued
0.6099 Remote Similarity NPD9268 Approved
0.6099 Remote Similarity NPD5691 Approved
0.6098 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6098 Remote Similarity NPD3882 Suspended
0.609 Remote Similarity NPD1444 Approved
0.609 Remote Similarity NPD1445 Approved
0.609 Remote Similarity NPD2677 Approved
0.6087 Remote Similarity NPD4678 Approved
0.6087 Remote Similarity NPD4675 Approved
0.6081 Remote Similarity NPD3179 Approved
0.6081 Remote Similarity NPD4625 Phase 3
0.6081 Remote Similarity NPD3180 Approved
0.608 Remote Similarity NPD9365 Approved
0.6078 Remote Similarity NPD2161 Phase 2
0.6074 Remote Similarity NPD2977 Approved
0.6074 Remote Similarity NPD2978 Approved
0.6071 Remote Similarity NPD318 Approved
0.6071 Remote Similarity NPD16 Approved
0.6071 Remote Similarity NPD9615 Approved
0.6071 Remote Similarity NPD9613 Approved
0.6071 Remote Similarity NPD9616 Approved
0.6071 Remote Similarity NPD317 Approved
0.6071 Remote Similarity NPD856 Approved
0.6067 Remote Similarity NPD943 Approved
0.6067 Remote Similarity NPD2238 Phase 2
0.6065 Remote Similarity NPD6674 Discontinued
0.6061 Remote Similarity NPD9610 Approved
0.6061 Remote Similarity NPD9608 Approved
0.6056 Remote Similarity NPD5846 Approved
0.6056 Remote Similarity NPD6516 Phase 2
0.6054 Remote Similarity NPD9569 Approved
0.6053 Remote Similarity NPD4538 Approved
0.6053 Remote Similarity NPD4536 Approved
0.6053 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6042 Remote Similarity NPD1840 Phase 2
0.6042 Remote Similarity NPD2232 Approved
0.6042 Remote Similarity NPD2230 Approved
0.6042 Remote Similarity NPD2233 Approved
0.6038 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6028 Remote Similarity NPD316 Approved
0.6026 Remote Similarity NPD447 Suspended
0.6025 Remote Similarity NPD3455 Phase 2
0.6014 Remote Similarity NPD1241 Discontinued
0.6013 Remote Similarity NPD1753 Discontinued
0.6013 Remote Similarity NPD1774 Approved

Structure

External Identifiers

PubChem CID   44584367
ChEMBL   CHEMBL446133
ZINC  

Physicochemical Properties

Molecular Weight:  245.99
ALogP:  0.1784
MLogP:  2.01
XLogP:  1.655
# Rotatable Bonds:  7
Polar Surface Area:  49.69
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  13

Download Data

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