Natural Product: NPC199089

Natural Product ID:  NPC199089
Common Name:   2,3-Dibromo-4,5-Dihydroxybenzaldehyde
IUPAC Name:   2,3-dibromo-4,5-dihydroxybenzaldehyde
Synonyms:  
Molecular Formula:   C7H4Br2O3
Standard InCHIKey:  NPHFSCNBXDSJAS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H4Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1-2,11-12H
Canonical SMILES:  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
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 = 30900 nM 11782195

  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 NPC199089 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
0.9462 High Similarity NPC474135
0.9453 High Similarity NPC214553
0.9143 High Similarity NPC473608
0.9091 High Similarity NPC110800
0.8643 High Similarity NPC250597
0.8496 Intermediate Similarity NPC142776
0.8385 Intermediate Similarity NPC100395
0.8271 Intermediate Similarity NPC47790
0.8217 Intermediate Similarity NPC278102
0.8148 Intermediate Similarity NPC137117
0.797 Intermediate Similarity NPC117759
0.7919 Intermediate Similarity NPC178097
0.7914 Intermediate Similarity NPC150929
0.7857 Intermediate Similarity NPC85049
0.7826 Intermediate Similarity NPC220311
0.7801 Intermediate Similarity NPC226493
0.7801 Intermediate Similarity NPC160081
0.7778 Intermediate Similarity NPC474146
0.7744 Intermediate Similarity NPC79844
0.773 Intermediate Similarity NPC105702
0.7669 Intermediate Similarity NPC50782
0.7639 Intermediate Similarity NPC471328
0.7639 Intermediate Similarity NPC163560
0.7628 Intermediate Similarity NPC474535
0.7606 Intermediate Similarity NPC474536
0.7591 Intermediate Similarity NPC227976
0.7589 Intermediate Similarity NPC13004
0.7586 Intermediate Similarity NPC245386
0.758 Intermediate Similarity NPC475697
0.7556 Intermediate Similarity NPC150919
0.7556 Intermediate Similarity NPC28169
0.7548 Intermediate Similarity NPC135103
0.75 Intermediate Similarity NPC294870
0.7483 Intermediate Similarity NPC224663
0.7467 Intermediate Similarity NPC184632
0.7465 Intermediate Similarity NPC203719
0.7465 Intermediate Similarity NPC473787
0.7465 Intermediate Similarity NPC117237
0.7445 Intermediate Similarity NPC38483
0.7445 Intermediate Similarity NPC156654
0.7442 Intermediate Similarity NPC163734
0.7442 Intermediate Similarity NPC219913
0.741 Intermediate Similarity NPC136543
0.7397 Intermediate Similarity NPC244890
0.7394 Intermediate Similarity NPC43706
0.7383 Intermediate Similarity NPC160932
0.7361 Intermediate Similarity NPC474614
0.7357 Intermediate Similarity NPC229213
0.7343 Intermediate Similarity NPC474147
0.7343 Intermediate Similarity NPC473708
0.7315 Intermediate Similarity NPC271942
0.731 Intermediate Similarity NPC298268
0.7305 Intermediate Similarity NPC474169
0.7305 Intermediate Similarity NPC473572
0.7285 Intermediate Similarity NPC89341
0.7273 Intermediate Similarity NPC134219
0.7252 Intermediate Similarity NPC19149
0.7234 Intermediate Similarity NPC225710
0.7234 Intermediate Similarity NPC219444
0.7183 Intermediate Similarity NPC84606
0.7143 Intermediate Similarity NPC305490
0.7143 Intermediate Similarity NPC180207
0.7143 Intermediate Similarity NPC109346
0.7123 Intermediate Similarity NPC226855
0.7114 Intermediate Similarity NPC144662
0.7114 Intermediate Similarity NPC237330
0.7103 Intermediate Similarity NPC16651
0.7103 Intermediate Similarity NPC158654
0.7103 Intermediate Similarity NPC32163
0.7086 Intermediate Similarity NPC197766
0.7086 Intermediate Similarity NPC471236
0.7067 Intermediate Similarity NPC274613
0.7059 Intermediate Similarity NPC118794
0.702 Intermediate Similarity NPC471237
0.702 Intermediate Similarity NPC177967
0.6986 Remote Similarity NPC107672
0.698 Remote Similarity NPC303011
0.698 Remote Similarity NPC300678
0.698 Remote Similarity NPC50763
0.6974 Remote Similarity NPC156356
0.6972 Remote Similarity NPC295317
0.6957 Remote Similarity NPC163154
0.6939 Remote Similarity NPC55113
0.6939 Remote Similarity NPC234175
0.6934 Remote Similarity NPC231717
0.6933 Remote Similarity NPC156124
0.6933 Remote Similarity NPC1321
0.6933 Remote Similarity NPC304929
0.6913 Remote Similarity NPC264145
0.6906 Remote Similarity NPC4665
0.6901 Remote Similarity NPC260837
0.6892 Remote Similarity NPC261759
0.6892 Remote Similarity NPC94810
0.6887 Remote Similarity NPC204582
0.6887 Remote Similarity NPC312155
0.6871 Remote Similarity NPC324209
0.6871 Remote Similarity NPC214620
0.6867 Remote Similarity NPC111888
0.6866 Remote Similarity NPC6984
0.6866 Remote Similarity NPC187913
0.6861 Remote Similarity NPC114682
0.6861 Remote Similarity NPC212718
0.6857 Remote Similarity NPC277394
0.6857 Remote Similarity NPC299252
0.6857 Remote Similarity NPC61062
0.6853 Remote Similarity NPC294361
0.6853 Remote Similarity NPC236520
0.6846 Remote Similarity NPC66905
0.6846 Remote Similarity NPC117609
0.6842 Remote Similarity NPC18646
0.6842 Remote Similarity NPC79672
0.6842 Remote Similarity NPC139519
0.6839 Remote Similarity NPC476534
0.6821 Remote Similarity NPC159418
0.6821 Remote Similarity NPC283823
0.6821 Remote Similarity NPC239855
0.6815 Remote Similarity NPC34715
0.6815 Remote Similarity NPC226699
0.6815 Remote Similarity NPC29883
0.6815 Remote Similarity NPC303264
0.68 Remote Similarity NPC469526
0.68 Remote Similarity NPC259017
0.68 Remote Similarity NPC34070
0.6797 Remote Similarity NPC475111
0.6797 Remote Similarity NPC156892
0.6788 Remote Similarity NPC222084
0.6765 Remote Similarity NPC17525
0.6763 Remote Similarity NPC11824
0.6763 Remote Similarity NPC148969
0.6761 Remote Similarity NPC283844
0.6759 Remote Similarity NPC86900
0.6755 Remote Similarity NPC135801
0.6753 Remote Similarity NPC168680
0.6752 Remote Similarity NPC299154
0.6741 Remote Similarity NPC1075
0.6741 Remote Similarity NPC294902
0.6741 Remote Similarity NPC1786
0.6741 Remote Similarity NPC184658
0.6736 Remote Similarity NPC216216
0.6735 Remote Similarity NPC120066
0.6735 Remote Similarity NPC473626
0.6733 Remote Similarity NPC26697
0.6732 Remote Similarity NPC208760
0.6716 Remote Similarity NPC52087
0.6715 Remote Similarity NPC95172
0.6711 Remote Similarity NPC294226
0.6711 Remote Similarity NPC474715
0.671 Remote Similarity NPC239943
0.671 Remote Similarity NPC325625
0.6709 Remote Similarity NPC122599
0.6709 Remote Similarity NPC270848
0.6709 Remote Similarity NPC272868
0.6706 Remote Similarity NPC475688
0.6691 Remote Similarity NPC51698
0.669 Remote Similarity NPC295034
0.669 Remote Similarity NPC174087
0.669 Remote Similarity NPC230349
0.669 Remote Similarity NPC39793
0.6689 Remote Similarity NPC43613
0.6688 Remote Similarity NPC147137
0.6688 Remote Similarity NPC324929
0.6686 Remote Similarity NPC191557
0.6667 Remote Similarity NPC12218
0.6667 Remote Similarity NPC225036
0.6667 Remote Similarity NPC85565
0.6667 Remote Similarity NPC275278
0.6667 Remote Similarity NPC116842
0.6667 Remote Similarity NPC75763
0.6667 Remote Similarity NPC288945
0.6667 Remote Similarity NPC131587
0.6667 Remote Similarity NPC105525
0.6667 Remote Similarity NPC4796
0.6647 Remote Similarity NPC475120
0.6645 Remote Similarity NPC25305
0.6645 Remote Similarity NPC95679
0.6645 Remote Similarity NPC110899
0.6645 Remote Similarity NPC125417
0.6645 Remote Similarity NPC112068
0.6644 Remote Similarity NPC116562
0.6644 Remote Similarity NPC114298
0.6644 Remote Similarity NPC139171
0.6643 Remote Similarity NPC95381
0.6643 Remote Similarity NPC63126
0.6642 Remote Similarity NPC471495
0.6625 Remote Similarity NPC88896
0.6625 Remote Similarity NPC9370
0.6625 Remote Similarity NPC287495
0.6623 Remote Similarity NPC233056
0.6623 Remote Similarity NPC285776
0.6623 Remote Similarity NPC72918
0.6621 Remote Similarity NPC225245
0.6619 Remote Similarity NPC226250
0.6619 Remote Similarity NPC268388
0.6608 Remote Similarity NPC288747
0.6605 Remote Similarity NPC152947
0.6603 Remote Similarity NPC175552
0.6603 Remote Similarity NPC141368
0.6603 Remote Similarity NPC112135
0.6603 Remote Similarity NPC206207
0.6601 Remote Similarity NPC111845

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC199089 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
0.7465 Intermediate Similarity NPD9494 Approved
0.7234 Intermediate Similarity NPD9269 Phase 2
0.695 Remote Similarity NPD9268 Approved
0.6933 Remote Similarity NPD230 Phase 1
0.6842 Remote Similarity NPD9244 Approved
0.6815 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6755 Remote Similarity NPD943 Approved
0.6581 Remote Similarity NPD651 Clinical (unspecified phase)
0.6528 Remote Similarity NPD9545 Approved
0.6467 Remote Similarity NPD2296 Approved
0.6389 Remote Similarity NPD405 Clinical (unspecified phase)
0.634 Remote Similarity NPD9718 Approved
0.6286 Remote Similarity NPD74 Approved
0.6286 Remote Similarity NPD9266 Approved
0.6267 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6235 Remote Similarity NPD6190 Approved
0.622 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6214 Remote Similarity NPD9264 Approved
0.6214 Remote Similarity NPD9263 Approved
0.6214 Remote Similarity NPD9267 Approved
0.6176 Remote Similarity NPD4288 Approved
0.6168 Remote Similarity NPD824 Approved
0.6149 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6061 Remote Similarity NPD1511 Approved
0.6054 Remote Similarity NPD9493 Approved
0.6047 Remote Similarity NPD3882 Suspended
0.6047 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6042 Remote Similarity NPD228 Approved
0.6039 Remote Similarity NPD257 Approved
0.6039 Remote Similarity NPD258 Approved
0.6014 Remote Similarity NPD3022 Approved
0.6014 Remote Similarity NPD3021 Approved
0.6013 Remote Similarity NPD825 Approved
0.6013 Remote Similarity NPD826 Approved
0.6 Remote Similarity NPD9569 Approved
0.5988 Remote Similarity NPD1512 Approved
0.5976 Remote Similarity NPD8166 Discontinued
0.5976 Remote Similarity NPD3455 Phase 2
0.5975 Remote Similarity NPD555 Phase 2
0.5975 Remote Similarity NPD447 Suspended
0.5974 Remote Similarity NPD1470 Approved
0.5972 Remote Similarity NPD9280 Clinical (unspecified phase)
0.5965 Remote Similarity NPD1934 Approved
0.5963 Remote Similarity NPD1509 Clinical (unspecified phase)
0.5949 Remote Similarity NPD259 Phase 1
0.594 Remote Similarity NPD9256 Approved
0.594 Remote Similarity NPD9258 Approved
0.593 Remote Similarity NPD2801 Approved
0.593 Remote Similarity NPD2393 Clinical (unspecified phase)
0.5929 Remote Similarity NPD9261 Approved
0.5924 Remote Similarity NPD9536 Phase 1
0.5924 Remote Similarity NPD9537 Phase 1
0.5921 Remote Similarity NPD1201 Approved
0.5918 Remote Similarity NPD9281 Approved
0.589 Remote Similarity NPD9377 Approved
0.589 Remote Similarity NPD9379 Approved
0.5871 Remote Similarity NPD1164 Approved
0.5864 Remote Similarity NPD1510 Phase 2
0.5838 Remote Similarity NPD1465 Phase 2
0.5829 Remote Similarity NPD4287 Approved
0.5828 Remote Similarity NPD9570 Approved
0.5813 Remote Similarity NPD1240 Approved
0.5802 Remote Similarity NPD111 Approved
0.58 Remote Similarity NPD5536 Phase 2
0.5795 Remote Similarity NPD1168 Approved
0.5789 Remote Similarity NPD9384 Approved
0.5789 Remote Similarity NPD9381 Approved
0.5787 Remote Similarity NPD1161 Approved
0.5786 Remote Similarity NPD3764 Approved
0.5783 Remote Similarity NPD4628 Phase 3
0.5776 Remote Similarity NPD275 Approved
0.5776 Remote Similarity NPD274 Approved
0.5775 Remote Similarity NPD1237 Approved
0.5765 Remote Similarity NPD5586 Clinical (unspecified phase)
0.5758 Remote Similarity NPD970 Clinical (unspecified phase)
0.5746 Remote Similarity NPD3818 Discontinued
0.5743 Remote Similarity NPD1241 Discontinued
0.5741 Remote Similarity NPD1607 Approved
0.5732 Remote Similarity NPD2935 Discontinued
0.5707 Remote Similarity NPD1298 Discontinued
0.5698 Remote Similarity NPD4010 Discontinued
0.5697 Remote Similarity NPD2344 Approved
0.5686 Remote Similarity NPD3019 Approved
0.5686 Remote Similarity NPD2932 Approved
0.5684 Remote Similarity NPD3269 Clinical (unspecified phase)
0.568 Remote Similarity NPD6143 Clinical (unspecified phase)
0.5677 Remote Similarity NPD3972 Approved
0.5674 Remote Similarity NPD1242 Phase 1
0.5663 Remote Similarity NPD1549 Phase 2
0.5652 Remote Similarity NPD7993 Clinical (unspecified phase)
0.5643 Remote Similarity NPD9495 Approved
0.5641 Remote Similarity NPD1755 Approved
0.5641 Remote Similarity NPD9622 Approved
0.5639 Remote Similarity NPD9259 Approved
0.5639 Remote Similarity NPD9257 Approved
0.5636 Remote Similarity NPD1551 Phase 2
0.5635 Remote Similarity NPD1220 Phase 1
0.5635 Remote Similarity NPD6166 Phase 2
0.5635 Remote Similarity NPD6168 Clinical (unspecified phase)
0.5635 Remote Similarity NPD6167 Clinical (unspecified phase)
0.5622 Remote Similarity NPD7685 Pre-registration
0.5602 Remote Similarity NPD7266 Discontinued
0.5602 Remote Similarity NPD1552 Clinical (unspecified phase)
0.5602 Remote Similarity NPD1550 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   11346984
ChEMBL   CHEMBL510971
ZINC  

Physicochemical Properties

Molecular Weight:  293.85
ALogP:  0.6646
MLogP:  1.68
XLogP:  1.818
# Rotatable Bonds:  5
Polar Surface Area:  57.53
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  12

Download Data

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