Natural Product: NPC42644

Natural Product ID:  NPC42644
Common Name:   2,4,6,3-Tetrachloro-3,4-Dihydroxybibenzyl
IUPAC Name:   2,4,6-trichloro-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]phenol
Synonyms:  
Molecular Formula:   C14H10Cl4O2
Standard InCHIKey:  UYVQUQJUGXIFJW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H10Cl4O2/c15-9-6-11(17)14(20)13(18)8(9)3-1-7-2-4-12(19)10(16)5-7/h2,4-6,19-20H,1,3H2
Canonical SMILES:  Clc1cc(Cl)c(c(c1CCc1ccc(c(c1)Cl)O)Cl)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
NPO33135 riccardia polyclada Species Aneuraceae Eukaryota PMID[18020419]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT176 Organism Artemia salina Artemia salina LC50 = 2.39 ppm 17512741
NPT1780 Organism Davidiella tassiana Davidiella tassiana IZ = 20 mm 22694318

  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 NPC42644 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
0.9386 High Similarity NPC244403
0.9211 High Similarity NPC91452
0.912 High Similarity NPC139335
0.888 High Similarity NPC246991
0.879 High Similarity NPC8058
0.8772 High Similarity NPC146096
0.8433 Intermediate Similarity NPC131379
0.7879 Intermediate Similarity NPC185313
0.7863 Intermediate Similarity NPC26576
0.7807 Intermediate Similarity NPC274678
0.7705 Intermediate Similarity NPC43411
0.7634 Intermediate Similarity NPC33402
0.7568 Intermediate Similarity NPC56379
0.7544 Intermediate Similarity NPC322888
0.7544 Intermediate Similarity NPC45040
0.7541 Intermediate Similarity NPC187958
0.75 Intermediate Similarity NPC15350
0.7445 Intermediate Similarity NPC76453
0.7414 Intermediate Similarity NPC128062
0.7414 Intermediate Similarity NPC151715
0.7414 Intermediate Similarity NPC76938
0.7385 Intermediate Similarity NPC67791
0.7373 Intermediate Similarity NPC32674
0.7355 Intermediate Similarity NPC471511
0.7355 Intermediate Similarity NPC30506
0.735 Intermediate Similarity NPC26244
0.735 Intermediate Similarity NPC32714
0.7311 Intermediate Similarity NPC92730
0.7299 Intermediate Similarity NPC30390
0.7295 Intermediate Similarity NPC239291
0.7288 Intermediate Similarity NPC292730
0.7288 Intermediate Similarity NPC132271
0.7288 Intermediate Similarity NPC82664
0.7288 Intermediate Similarity NPC473388
0.7288 Intermediate Similarity NPC216520
0.725 Intermediate Similarity NPC294741
0.7246 Intermediate Similarity NPC193334
0.7236 Intermediate Similarity NPC54765
0.7227 Intermediate Similarity NPC225464
0.7213 Intermediate Similarity NPC254965
0.7213 Intermediate Similarity NPC327811
0.719 Intermediate Similarity NPC100340
0.719 Intermediate Similarity NPC12221
0.719 Intermediate Similarity NPC143659
0.7167 Intermediate Similarity NPC216468
0.7167 Intermediate Similarity NPC51333
0.7167 Intermediate Similarity NPC132078
0.7167 Intermediate Similarity NPC78119
0.7155 Intermediate Similarity NPC192
0.7131 Intermediate Similarity NPC168829
0.713 Intermediate Similarity NPC27974
0.712 Intermediate Similarity NPC11554
0.712 Intermediate Similarity NPC95344
0.712 Intermediate Similarity NPC75440
0.7107 Intermediate Similarity NPC275053
0.7107 Intermediate Similarity NPC223393
0.7107 Intermediate Similarity NPC213730
0.7107 Intermediate Similarity NPC161571
0.7107 Intermediate Similarity NPC248573
0.7094 Intermediate Similarity NPC304541
0.7083 Intermediate Similarity NPC109955
0.7083 Intermediate Similarity NPC156313
0.7073 Intermediate Similarity NPC241891
0.7073 Intermediate Similarity NPC323810
0.7073 Intermediate Similarity NPC288411
0.7073 Intermediate Similarity NPC102216
0.7069 Intermediate Similarity NPC242240
0.7069 Intermediate Similarity NPC123273
0.7069 Intermediate Similarity NPC318325
0.7069 Intermediate Similarity NPC258219
0.7063 Intermediate Similarity NPC254833
0.7063 Intermediate Similarity NPC228343
0.7063 Intermediate Similarity NPC55617
0.7063 Intermediate Similarity NPC62258
0.7049 Intermediate Similarity NPC7686
0.7049 Intermediate Similarity NPC40258
0.7049 Intermediate Similarity NPC91461
0.7043 Intermediate Similarity NPC23167
0.7034 Intermediate Similarity NPC147284
0.7034 Intermediate Similarity NPC3358
0.7034 Intermediate Similarity NPC306884
0.7034 Intermediate Similarity NPC271440
0.7034 Intermediate Similarity NPC55903
0.7034 Intermediate Similarity NPC210497
0.7034 Intermediate Similarity NPC94139
0.7034 Intermediate Similarity NPC162314
0.7018 Intermediate Similarity NPC175313
0.7016 Intermediate Similarity NPC134829
0.7016 Intermediate Similarity NPC292452
0.7016 Intermediate Similarity NPC138942
0.7009 Intermediate Similarity NPC300017
0.7008 Intermediate Similarity NPC226401
0.7008 Intermediate Similarity NPC174096
0.7008 Intermediate Similarity NPC79793
0.7008 Intermediate Similarity NPC120982
0.7008 Intermediate Similarity NPC147634
0.7 Intermediate Similarity NPC202986
0.6992 Remote Similarity NPC233827
0.6992 Remote Similarity NPC168393
0.6992 Remote Similarity NPC135784
0.6984 Remote Similarity NPC233835
0.6983 Remote Similarity NPC113460
0.6983 Remote Similarity NPC25493
0.6975 Remote Similarity NPC316301
0.6975 Remote Similarity NPC27323
0.696 Remote Similarity NPC248904
0.696 Remote Similarity NPC470700
0.696 Remote Similarity NPC39664
0.696 Remote Similarity NPC118286
0.696 Remote Similarity NPC109691
0.696 Remote Similarity NPC302681
0.696 Remote Similarity NPC39097
0.6957 Remote Similarity NPC197783
0.6953 Remote Similarity NPC165770
0.6953 Remote Similarity NPC476632
0.6953 Remote Similarity NPC95716
0.6953 Remote Similarity NPC268032
0.6953 Remote Similarity NPC257430
0.6953 Remote Similarity NPC179002
0.6953 Remote Similarity NPC187583
0.6953 Remote Similarity NPC4493
0.6953 Remote Similarity NPC225679
0.6949 Remote Similarity NPC174048
0.6949 Remote Similarity NPC155908
0.6942 Remote Similarity NPC291789
0.6942 Remote Similarity NPC474073
0.6935 Remote Similarity NPC8931
0.6935 Remote Similarity NPC120719
0.6935 Remote Similarity NPC120693
0.6935 Remote Similarity NPC261573
0.6935 Remote Similarity NPC12987
0.6935 Remote Similarity NPC119860
0.6935 Remote Similarity NPC474603
0.693 Remote Similarity NPC265146
0.693 Remote Similarity NPC38459
0.6929 Remote Similarity NPC58865
0.6929 Remote Similarity NPC48909
0.6929 Remote Similarity NPC202647
0.6929 Remote Similarity NPC314187
0.6923 Remote Similarity NPC280347
0.6923 Remote Similarity NPC177420
0.6911 Remote Similarity NPC110764
0.6905 Remote Similarity NPC54844
0.6899 Remote Similarity NPC43525
0.6899 Remote Similarity NPC166995
0.6899 Remote Similarity NPC46940
0.6891 Remote Similarity NPC325292
0.6891 Remote Similarity NPC138117
0.688 Remote Similarity NPC154899
0.688 Remote Similarity NPC246056
0.688 Remote Similarity NPC233396
0.688 Remote Similarity NPC474839
0.6871 Remote Similarity NPC182475
0.687 Remote Similarity NPC248817
0.687 Remote Similarity NPC150837
0.6864 Remote Similarity NPC312304
0.6864 Remote Similarity NPC55561
0.686 Remote Similarity NPC259512
0.686 Remote Similarity NPC312132
0.6855 Remote Similarity NPC196479
0.685 Remote Similarity NPC174981
0.685 Remote Similarity NPC262365
0.6846 Remote Similarity NPC117846
0.6846 Remote Similarity NPC471485
0.6838 Remote Similarity NPC19680
0.6838 Remote Similarity NPC104216
0.6838 Remote Similarity NPC122175
0.6833 Remote Similarity NPC245187
0.6829 Remote Similarity NPC174911
0.6829 Remote Similarity NPC129373
0.6829 Remote Similarity NPC248396
0.6829 Remote Similarity NPC72729
0.6829 Remote Similarity NPC10588
0.6829 Remote Similarity NPC48730
0.6829 Remote Similarity NPC211885
0.6825 Remote Similarity NPC67250
0.6825 Remote Similarity NPC188677
0.6825 Remote Similarity NPC135464
0.6825 Remote Similarity NPC477814
0.6825 Remote Similarity NPC271274
0.6825 Remote Similarity NPC113457
0.6825 Remote Similarity NPC92623
0.6822 Remote Similarity NPC151537
0.6822 Remote Similarity NPC297657
0.681 Remote Similarity NPC155393
0.6807 Remote Similarity NPC231150
0.6807 Remote Similarity NPC204210
0.6803 Remote Similarity NPC77492
0.6803 Remote Similarity NPC79241
0.6803 Remote Similarity NPC201967
0.6803 Remote Similarity NPC152097
0.6803 Remote Similarity NPC6597
0.68 Remote Similarity NPC238696
0.68 Remote Similarity NPC12278
0.6797 Remote Similarity NPC33728
0.6797 Remote Similarity NPC19808
0.6794 Remote Similarity NPC120280
0.6794 Remote Similarity NPC107240
0.6783 Remote Similarity NPC124436
0.6777 Remote Similarity NPC107522

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC42644 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
0.8226 Intermediate Similarity NPD4589 Approved
0.8182 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.8175 Intermediate Similarity NPD1157 Approved
0.7863 Intermediate Similarity NPD9500 Approved
0.735 Intermediate Similarity NPD2859 Approved
0.735 Intermediate Similarity NPD2860 Approved
0.7311 Intermediate Similarity NPD3020 Approved
0.7265 Intermediate Similarity NPD2934 Approved
0.7265 Intermediate Similarity NPD2933 Approved
0.725 Intermediate Similarity NPD1616 Discontinued
0.723 Intermediate Similarity NPD2370 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD1242 Phase 1
0.7095 Intermediate Similarity NPD3364 Phase 3
0.7094 Intermediate Similarity NPD9251 Approved
0.7063 Intermediate Similarity NPD3022 Approved
0.7063 Intermediate Similarity NPD3021 Approved
0.7021 Intermediate Similarity NPD1184 Approved
0.7 Intermediate Similarity NPD1972 Approved
0.7 Intermediate Similarity NPD1969 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1973 Approved
0.6975 Remote Similarity NPD1432 Clinical (unspecified phase)
0.695 Remote Similarity NPD1555 Discontinued
0.693 Remote Similarity NPD9073 Approved
0.6923 Remote Similarity NPD911 Approved
0.6917 Remote Similarity NPD844 Approved
0.686 Remote Similarity NPD288 Approved
0.6835 Remote Similarity NPD454 Approved
0.6829 Remote Similarity NPD289 Clinical (unspecified phase)
0.6806 Remote Similarity NPD4536 Approved
0.6806 Remote Similarity NPD4538 Approved
0.6806 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6783 Remote Similarity NPD111 Approved
0.6759 Remote Similarity NPD5960 Phase 3
0.6759 Remote Similarity NPD5588 Approved
0.6738 Remote Similarity NPD2372 Approved
0.6691 Remote Similarity NPD915 Approved
0.6667 Remote Similarity NPD3303 Discontinued
0.6667 Remote Similarity NPD5451 Approved
0.6667 Remote Similarity NPD3365 Discontinued
0.6645 Remote Similarity NPD1159 Approved
0.6641 Remote Similarity NPD2342 Discontinued
0.664 Remote Similarity NPD846 Approved
0.664 Remote Similarity NPD940 Approved
0.6623 Remote Similarity NPD7041 Phase 2
0.6623 Remote Similarity NPD7040 Clinical (unspecified phase)
0.6565 Remote Similarity NPD2500 Approved
0.6565 Remote Similarity NPD2499 Approved
0.6538 Remote Similarity NPD910 Approved
0.6538 Remote Similarity NPD1792 Phase 2
0.6533 Remote Similarity NPD4535 Phase 3
0.6515 Remote Similarity NPD7635 Approved
0.6504 Remote Similarity NPD1809 Phase 2
0.6496 Remote Similarity NPD2286 Discontinued
0.6475 Remote Similarity NPD845 Approved
0.6471 Remote Similarity NPD3091 Approved
0.6466 Remote Similarity NPD2229 Approved
0.6466 Remote Similarity NPD2234 Approved
0.6466 Remote Similarity NPD2228 Approved
0.6463 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6447 Remote Similarity NPD5058 Phase 3
0.6439 Remote Similarity NPD228 Approved
0.6434 Remote Similarity NPD1444 Approved
0.6434 Remote Similarity NPD1445 Approved
0.6429 Remote Similarity NPD3028 Approved
0.6423 Remote Similarity NPD4093 Discontinued
0.6414 Remote Similarity NPD829 Discontinued
0.6412 Remote Similarity NPD4750 Phase 3
0.641 Remote Similarity NPD6057 Approved
0.641 Remote Similarity NPD6056 Approved
0.64 Remote Similarity NPD5958 Discontinued
0.64 Remote Similarity NPD4534 Discontinued
0.6391 Remote Similarity NPD9379 Approved
0.6391 Remote Similarity NPD9377 Approved
0.6385 Remote Similarity NPD9532 Phase 3
0.6377 Remote Similarity NPD6516 Phase 2
0.6377 Remote Similarity NPD3019 Approved
0.6377 Remote Similarity NPD4059 Approved
0.6377 Remote Similarity NPD2932 Approved
0.6377 Remote Similarity NPD5846 Approved
0.6376 Remote Similarity NPD1501 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1578 Phase 2
0.634 Remote Similarity NPD6815 Approved
0.6312 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6309 Remote Similarity NPD6586 Approved
0.6309 Remote Similarity NPD6587 Approved
0.6308 Remote Similarity NPD968 Approved
0.6291 Remote Similarity NPD2808 Discontinued
0.6286 Remote Similarity NPD3092 Approved
0.6281 Remote Similarity NPD9249 Phase 1
0.6279 Remote Similarity NPD9608 Approved
0.6279 Remote Similarity NPD9610 Approved
0.6275 Remote Similarity NPD1835 Phase 1
0.6259 Remote Similarity NPD1751 Approved
0.625 Remote Similarity NPD6671 Approved
0.6241 Remote Similarity NPD4878 Approved
0.6224 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6222 Remote Similarity NPD5283 Phase 1
0.6211 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6207 Remote Similarity NPD914 Suspended
0.6181 Remote Similarity NPD6584 Phase 3
0.617 Remote Similarity NPD1201 Approved
0.617 Remote Similarity NPD1610 Phase 2
0.6169 Remote Similarity NPD2354 Approved
0.6165 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5310 Approved
0.6154 Remote Similarity NPD5311 Approved
0.6143 Remote Similarity NPD3095 Discontinued
0.6143 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6138 Remote Similarity NPD2861 Phase 2
0.6124 Remote Similarity NPD9722 Approved
0.6124 Remote Similarity NPD9721 Approved
0.6119 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6115 Remote Similarity NPD5304 Approved
0.6115 Remote Similarity NPD1548 Phase 1
0.6115 Remote Similarity NPD5303 Approved
0.6111 Remote Similarity NPD987 Approved
0.6111 Remote Similarity NPD3053 Approved
0.6111 Remote Similarity NPD3094 Phase 2
0.6111 Remote Similarity NPD3055 Approved
0.6105 Remote Similarity NPD3337 Discontinued
0.6096 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6094 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6087 Remote Similarity NPD694 Clinical (unspecified phase)
0.6067 Remote Similarity NPD2989 Phase 2
0.6067 Remote Similarity NPD2986 Phase 2
0.6058 Remote Similarity NPD9614 Approved
0.6058 Remote Similarity NPD497 Approved
0.6058 Remote Similarity NPD1793 Approved
0.6058 Remote Similarity NPD1791 Approved
0.6058 Remote Similarity NPD9618 Approved
0.6056 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6056 Remote Similarity NPD3974 Phase 2
0.6056 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6054 Remote Similarity NPD3027 Phase 3
0.605 Remote Similarity NPD1185 Approved
0.6043 Remote Similarity NPD1359 Approved
0.6042 Remote Similarity NPD1283 Approved
0.6039 Remote Similarity NPD1416 Approved
0.6031 Remote Similarity NPD9501 Approved
0.6028 Remote Similarity NPD9381 Approved
0.6028 Remote Similarity NPD9384 Approved
0.6027 Remote Similarity NPD6984 Approved
0.6027 Remote Similarity NPD5736 Approved
0.6027 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6016 Remote Similarity NPD9273 Approved
0.6015 Remote Similarity NPD9552 Approved
0.6014 Remote Similarity NPD709 Approved
0.6014 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6014 Remote Similarity NPD255 Approved
0.6014 Remote Similarity NPD256 Approved
0.6014 Remote Similarity NPD2028 Clinical (unspecified phase)
0.6013 Remote Similarity NPD2353 Approved
0.6013 Remote Similarity NPD2377 Approved
0.6013 Remote Similarity NPD2376 Approved
0.6013 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6013 Remote Similarity NPD2378 Approved
0.6013 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6 Remote Similarity NPD1470 Approved
0.6 Remote Similarity NPD7430 Approved
0.6 Remote Similarity NPD1162 Approved
0.6 Remote Similarity NPD7431 Approved
0.6 Remote Similarity NPD1164 Approved
0.5985 Remote Similarity NPD495 Approved
0.5985 Remote Similarity NPD2991 Approved
0.5985 Remote Similarity NPD496 Approved
0.5985 Remote Similarity NPD2988 Approved
0.5985 Remote Similarity NPD498 Approved
0.5983 Remote Similarity NPD1475 Approved
0.5974 Remote Similarity NPD2170 Clinical (unspecified phase)
0.5972 Remote Similarity NPD4659 Approved
0.5972 Remote Similarity NPD4379 Clinical (unspecified phase)
0.5972 Remote Similarity NPD6582 Phase 2
0.5972 Remote Similarity NPD1669 Approved
0.5972 Remote Similarity NPD6583 Phase 3
0.5971 Remote Similarity NPD405 Clinical (unspecified phase)
0.597 Remote Similarity NPD2684 Approved
0.5965 Remote Similarity NPD9087 Approved
0.5963 Remote Similarity NPD1715 Phase 1
0.5963 Remote Similarity NPD1714 Approved
0.596 Remote Similarity NPD5212 Clinical (unspecified phase)
0.5959 Remote Similarity NPD2195 Approved
0.5959 Remote Similarity NPD2194 Approved
0.5957 Remote Similarity NPD1651 Approved
0.5957 Remote Similarity NPD1855 Clinical (unspecified phase)
0.5956 Remote Similarity NPD6124 Clinical (unspecified phase)
0.5954 Remote Similarity NPD1415 Approved
0.5946 Remote Similarity NPD5156 Approved
0.5946 Remote Similarity NPD5155 Approved
0.5944 Remote Similarity NPD1535 Discovery
0.5942 Remote Similarity NPD475 Phase 2
0.5933 Remote Similarity NPD943 Approved
0.5933 Remote Similarity NPD1613 Approved
0.5933 Remote Similarity NPD4060 Phase 1
0.5933 Remote Similarity NPD1612 Clinical (unspecified phase)
0.5929 Remote Similarity NPD9613 Approved
0.5929 Remote Similarity NPD9616 Approved
0.5929 Remote Similarity NPD9615 Approved
0.5926 Remote Similarity NPD958 Approved
0.5918 Remote Similarity NPD3635 Approved

Structure

External Identifiers

PubChem CID   24762996
ChEMBL   CHEMBL251679
ZINC  

Physicochemical Properties

Molecular Weight:  349.94
ALogP:  2.1814
MLogP:  2.34
XLogP:  4.145
# Rotatable Bonds:  9
Polar Surface Area:  40.46
# H-Bond Aceptor:  0
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  20

Download Data

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