Natural Product: NPC246991

Natural Product ID:  NPC246991
Common Name:   2,6,3-Trichloro-3-Hydroxy-4-Methoxybibenzyl
IUPAC Name:   2,4-dichloro-3-[2-(3-chloro-4-methoxyphenyl)ethyl]phenol
Synonyms:  
Molecular Formula:   C15H13Cl3O2
Standard InCHIKey:  PBAYBNJYAVRJHR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C15H13Cl3O2/c1-20-14-7-3-9(8-12(14)17)2-4-10-11(16)5-6-13(19)15(10)18/h3,5-8,19H,2,4H2,1H3
Canonical SMILES:  COc1ccc(cc1Cl)CCc1c(Cl)ccc(c1Cl)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 = 0.42 ppm 17512741
NPT1780 Organism Davidiella tassiana Davidiella tassiana IZ = 12 mm 25946116

  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 NPC246991 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
0.976 High Similarity NPC139335
0.9754 High Similarity NPC8058
0.888 High Similarity NPC42644
0.8468 Intermediate Similarity NPC244403
0.8306 Intermediate Similarity NPC91452
0.8197 Intermediate Similarity NPC146096
0.8049 Intermediate Similarity NPC75440
0.7956 Intermediate Similarity NPC193334
0.7869 Intermediate Similarity NPC12987
0.7869 Intermediate Similarity NPC474603
0.7867 Intermediate Similarity NPC56379
0.7836 Intermediate Similarity NPC33402
0.7778 Intermediate Similarity NPC182475
0.7742 Intermediate Similarity NPC113457
0.7727 Intermediate Similarity NPC67791
0.7643 Intermediate Similarity NPC76453
0.7619 Intermediate Similarity NPC201959
0.7586 Intermediate Similarity NPC131379
0.7569 Intermediate Similarity NPC86087
0.7557 Intermediate Similarity NPC141090
0.7536 Intermediate Similarity NPC26576
0.75 Intermediate Similarity NPC474933
0.75 Intermediate Similarity NPC293619
0.75 Intermediate Similarity NPC195466
0.75 Intermediate Similarity NPC30390
0.7481 Intermediate Similarity NPC14287
0.7462 Intermediate Similarity NPC35344
0.7462 Intermediate Similarity NPC141003
0.7444 Intermediate Similarity NPC470626
0.7442 Intermediate Similarity NPC90520
0.7442 Intermediate Similarity NPC296920
0.7419 Intermediate Similarity NPC300166
0.7407 Intermediate Similarity NPC205213
0.7405 Intermediate Similarity NPC276737
0.7405 Intermediate Similarity NPC22610
0.7397 Intermediate Similarity NPC252901
0.7388 Intermediate Similarity NPC281298
0.7388 Intermediate Similarity NPC310338
0.7385 Intermediate Similarity NPC280606
0.7364 Intermediate Similarity NPC43411
0.7348 Intermediate Similarity NPC53906
0.7348 Intermediate Similarity NPC808
0.7348 Intermediate Similarity NPC167934
0.7333 Intermediate Similarity NPC103916
0.7333 Intermediate Similarity NPC242885
0.7333 Intermediate Similarity NPC117780
0.7333 Intermediate Similarity NPC227217
0.7333 Intermediate Similarity NPC56214
0.7333 Intermediate Similarity NPC95614
0.7333 Intermediate Similarity NPC165133
0.7333 Intermediate Similarity NPC232316
0.7319 Intermediate Similarity NPC235370
0.7308 Intermediate Similarity NPC8547
0.7308 Intermediate Similarity NPC156840
0.7308 Intermediate Similarity NPC173746
0.7308 Intermediate Similarity NPC257124
0.7305 Intermediate Similarity NPC185313
0.7302 Intermediate Similarity NPC241224
0.7299 Intermediate Similarity NPC90577
0.7299 Intermediate Similarity NPC151237
0.7295 Intermediate Similarity NPC274678
0.7293 Intermediate Similarity NPC203113
0.7293 Intermediate Similarity NPC150624
0.7287 Intermediate Similarity NPC474272
0.7279 Intermediate Similarity NPC129176
0.7279 Intermediate Similarity NPC207613
0.7273 Intermediate Similarity NPC45072
0.7273 Intermediate Similarity NPC180508
0.7273 Intermediate Similarity NPC228287
0.7266 Intermediate Similarity NPC233320
0.7258 Intermediate Similarity NPC100870
0.7256 Intermediate Similarity NPC470422
0.7239 Intermediate Similarity NPC244816
0.7239 Intermediate Similarity NPC127894
0.7239 Intermediate Similarity NPC15860
0.7239 Intermediate Similarity NPC50521
0.7239 Intermediate Similarity NPC470759
0.7239 Intermediate Similarity NPC219070
0.7239 Intermediate Similarity NPC69261
0.7239 Intermediate Similarity NPC33270
0.7239 Intermediate Similarity NPC221549
0.7231 Intermediate Similarity NPC475852
0.7231 Intermediate Similarity NPC94045
0.7229 Intermediate Similarity NPC474498
0.7226 Intermediate Similarity NPC312675
0.7226 Intermediate Similarity NPC113865
0.7226 Intermediate Similarity NPC476633
0.7226 Intermediate Similarity NPC160380
0.7226 Intermediate Similarity NPC184651
0.7226 Intermediate Similarity NPC38996
0.7226 Intermediate Similarity NPC54872
0.7226 Intermediate Similarity NPC343720
0.7226 Intermediate Similarity NPC470212
0.7226 Intermediate Similarity NPC262156
0.7226 Intermediate Similarity NPC473853
0.7226 Intermediate Similarity NPC324571
0.7185 Intermediate Similarity NPC15350
0.7185 Intermediate Similarity NPC63010
0.7185 Intermediate Similarity NPC474040
0.7185 Intermediate Similarity NPC190514
0.7185 Intermediate Similarity NPC474214
0.7176 Intermediate Similarity NPC275627
0.7174 Intermediate Similarity NPC30462
0.7174 Intermediate Similarity NPC41562
0.7174 Intermediate Similarity NPC85488
0.7164 Intermediate Similarity NPC85292
0.7164 Intermediate Similarity NPC229147
0.7164 Intermediate Similarity NPC114064
0.7164 Intermediate Similarity NPC54507
0.7154 Intermediate Similarity NPC246358
0.7154 Intermediate Similarity NPC7097
0.7154 Intermediate Similarity NPC233731
0.7154 Intermediate Similarity NPC36108
0.7153 Intermediate Similarity NPC102639
0.7143 Intermediate Similarity NPC475423
0.7132 Intermediate Similarity NPC474320
0.7132 Intermediate Similarity NPC184302
0.7122 Intermediate Similarity NPC471693
0.7122 Intermediate Similarity NPC136319
0.7122 Intermediate Similarity NPC282496
0.7122 Intermediate Similarity NPC84086
0.7122 Intermediate Similarity NPC249788
0.7122 Intermediate Similarity NPC197757
0.7122 Intermediate Similarity NPC228922
0.7122 Intermediate Similarity NPC233526
0.7122 Intermediate Similarity NPC317769
0.7122 Intermediate Similarity NPC31344
0.7122 Intermediate Similarity NPC280704
0.7111 Intermediate Similarity NPC86947
0.7111 Intermediate Similarity NPC164386
0.7109 Intermediate Similarity NPC233396
0.7109 Intermediate Similarity NPC154899
0.7101 Intermediate Similarity NPC127389
0.7101 Intermediate Similarity NPC290451
0.7099 Intermediate Similarity NPC168657
0.7099 Intermediate Similarity NPC137685
0.709 Intermediate Similarity NPC185541
0.709 Intermediate Similarity NPC296526
0.709 Intermediate Similarity NPC464
0.7087 Intermediate Similarity NPC305205
0.7071 Intermediate Similarity NPC228503
0.7071 Intermediate Similarity NPC5796
0.7071 Intermediate Similarity NPC138248
0.7071 Intermediate Similarity NPC206487
0.7068 Intermediate Similarity NPC165106
0.7059 Intermediate Similarity NPC131118
0.7054 Intermediate Similarity NPC92623
0.7054 Intermediate Similarity NPC135464
0.7049 Intermediate Similarity NPC322888
0.7049 Intermediate Similarity NPC45040
0.7049 Intermediate Similarity NPC321956
0.7045 Intermediate Similarity NPC139617
0.7045 Intermediate Similarity NPC78918
0.7045 Intermediate Similarity NPC195873
0.704 Intermediate Similarity NPC470161
0.7037 Intermediate Similarity NPC221049
0.7037 Intermediate Similarity NPC19290
0.7034 Intermediate Similarity NPC66643
0.7031 Intermediate Similarity NPC38079
0.7031 Intermediate Similarity NPC292792
0.7031 Intermediate Similarity NPC108875
0.703 Intermediate Similarity NPC277865
0.7029 Intermediate Similarity NPC277798
0.7029 Intermediate Similarity NPC131868
0.7029 Intermediate Similarity NPC100108
0.7021 Intermediate Similarity NPC9067
0.7021 Intermediate Similarity NPC193544
0.7021 Intermediate Similarity NPC203133
0.7021 Intermediate Similarity NPC148627
0.7021 Intermediate Similarity NPC17943
0.7021 Intermediate Similarity NPC475169
0.7021 Intermediate Similarity NPC208950
0.7021 Intermediate Similarity NPC105925
0.7021 Intermediate Similarity NPC298757
0.7021 Intermediate Similarity NPC472093
0.7021 Intermediate Similarity NPC117214
0.7021 Intermediate Similarity NPC266705
0.7021 Intermediate Similarity NPC116907
0.7021 Intermediate Similarity NPC105031
0.7021 Intermediate Similarity NPC113495
0.7021 Intermediate Similarity NPC221077
0.7021 Intermediate Similarity NPC257589
0.7021 Intermediate Similarity NPC53305
0.7021 Intermediate Similarity NPC29008
0.7021 Intermediate Similarity NPC233410
0.7021 Intermediate Similarity NPC57490
0.7021 Intermediate Similarity NPC251855
0.7021 Intermediate Similarity NPC105718
0.7021 Intermediate Similarity NPC278955
0.7021 Intermediate Similarity NPC228771
0.7016 Intermediate Similarity NPC26244
0.7015 Intermediate Similarity NPC470837
0.7007 Intermediate Similarity NPC226629
0.7007 Intermediate Similarity NPC311595
0.7007 Intermediate Similarity NPC24474
0.7 Intermediate Similarity NPC227894
0.7 Intermediate Similarity NPC251306
0.6992 Remote Similarity NPC98372
0.6988 Remote Similarity NPC474857
0.6985 Remote Similarity NPC161768

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC246991 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
0.8014 Intermediate Similarity NPD2370 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD1184 Approved
0.7664 Intermediate Similarity NPD454 Approved
0.7594 Intermediate Similarity NPD4589 Approved
0.7559 Intermediate Similarity NPD5451 Approved
0.7556 Intermediate Similarity NPD1157 Approved
0.7538 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9500 Approved
0.7407 Intermediate Similarity NPD915 Approved
0.7383 Intermediate Similarity NPD7040 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD7041 Phase 2
0.7361 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD4538 Approved
0.7361 Intermediate Similarity NPD4536 Approved
0.7308 Intermediate Similarity NPD228 Approved
0.7192 Intermediate Similarity NPD5960 Phase 3
0.7192 Intermediate Similarity NPD5588 Approved
0.717 Intermediate Similarity NPD3365 Discontinued
0.7152 Intermediate Similarity NPD3303 Discontinued
0.7122 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD1578 Phase 2
0.708 Intermediate Similarity NPD5846 Approved
0.708 Intermediate Similarity NPD6516 Phase 2
0.7068 Intermediate Similarity NPD5283 Phase 1
0.7067 Intermediate Similarity NPD4535 Phase 3
0.7054 Intermediate Similarity NPD968 Approved
0.7047 Intermediate Similarity NPD2808 Discontinued
0.7016 Intermediate Similarity NPD2859 Approved
0.7016 Intermediate Similarity NPD2860 Approved
0.6984 Remote Similarity NPD3020 Approved
0.6974 Remote Similarity NPD5058 Phase 3
0.6972 Remote Similarity NPD6584 Phase 3
0.6963 Remote Similarity NPD6671 Approved
0.6935 Remote Similarity NPD2933 Approved
0.6935 Remote Similarity NPD2934 Approved
0.6933 Remote Similarity NPD4534 Discontinued
0.6929 Remote Similarity NPD1616 Discontinued
0.6863 Remote Similarity NPD6815 Approved
0.6857 Remote Similarity NPD1610 Phase 2
0.6831 Remote Similarity NPD1283 Approved
0.6828 Remote Similarity NPD3027 Phase 3
0.6824 Remote Similarity NPD2986 Phase 2
0.6824 Remote Similarity NPD2989 Phase 2
0.6821 Remote Similarity NPD5958 Discontinued
0.6818 Remote Similarity NPD2684 Approved
0.6812 Remote Similarity NPD1548 Phase 1
0.6806 Remote Similarity NPD2861 Phase 2
0.68 Remote Similarity NPD1501 Clinical (unspecified phase)
0.6783 Remote Similarity NPD987 Approved
0.6772 Remote Similarity NPD1715 Phase 1
0.6772 Remote Similarity NPD1714 Approved
0.6769 Remote Similarity NPD9501 Approved
0.6767 Remote Similarity NPD3022 Approved
0.6767 Remote Similarity NPD3021 Approved
0.6763 Remote Similarity NPD1651 Approved
0.6761 Remote Similarity NPD6583 Phase 3
0.6761 Remote Similarity NPD1669 Approved
0.6761 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6761 Remote Similarity NPD6582 Phase 2
0.6742 Remote Similarity NPD9552 Approved
0.673 Remote Similarity NPD958 Approved
0.6715 Remote Similarity NPD709 Approved
0.6714 Remote Similarity NPD2667 Approved
0.6714 Remote Similarity NPD2668 Approved
0.6714 Remote Similarity NPD4626 Approved
0.6714 Remote Similarity NPD1010 Approved
0.6711 Remote Similarity NPD2170 Clinical (unspecified phase)
0.669 Remote Similarity NPD2230 Approved
0.669 Remote Similarity NPD2233 Approved
0.669 Remote Similarity NPD2232 Approved
0.6689 Remote Similarity NPD4060 Phase 1
0.6689 Remote Similarity NPD1555 Discontinued
0.6667 Remote Similarity NPD1242 Phase 1
0.6667 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1416 Approved
0.6667 Remote Similarity NPD3847 Discontinued
0.6667 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6646 Remote Similarity NPD1973 Approved
0.6646 Remote Similarity NPD1972 Approved
0.6646 Remote Similarity NPD957 Approved
0.6646 Remote Similarity NPD1969 Clinical (unspecified phase)
0.6645 Remote Similarity NPD2378 Approved
0.6645 Remote Similarity NPD2376 Approved
0.6645 Remote Similarity NPD2377 Approved
0.6644 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6644 Remote Similarity NPD4908 Phase 1
0.6643 Remote Similarity NPD6539 Approved
0.6643 Remote Similarity NPD6543 Approved
0.6643 Remote Similarity NPD6540 Phase 3
0.6643 Remote Similarity NPD6542 Approved
0.6624 Remote Similarity NPD3364 Phase 3
0.6621 Remote Similarity NPD4624 Approved
0.662 Remote Similarity NPD1281 Approved
0.6618 Remote Similarity NPD5535 Approved
0.6618 Remote Similarity NPD821 Approved
0.6618 Remote Similarity NPD7843 Approved
0.6614 Remote Similarity NPD844 Approved
0.6605 Remote Similarity NPD2379 Clinical (unspecified phase)
0.6604 Remote Similarity NPD6056 Approved
0.6604 Remote Similarity NPD6057 Approved
0.6597 Remote Similarity NPD6538 Approved
0.6597 Remote Similarity NPD6541 Approved
0.6594 Remote Similarity NPD7157 Approved
0.6588 Remote Similarity NPD7959 Clinical (unspecified phase)
0.6581 Remote Similarity NPD2354 Approved
0.6577 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6577 Remote Similarity NPD1613 Approved
0.6575 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6573 Remote Similarity NPD1608 Approved
0.6571 Remote Similarity NPD1182 Approved
0.657 Remote Similarity NPD3337 Discontinued
0.6562 Remote Similarity NPD288 Approved
0.6554 Remote Similarity NPD4907 Clinical (unspecified phase)
0.655 Remote Similarity NPD8014 Clinical (unspecified phase)
0.6538 Remote Similarity NPD289 Clinical (unspecified phase)
0.6528 Remote Similarity NPD4359 Approved
0.6525 Remote Similarity NPD1357 Approved
0.6519 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6508 Remote Similarity NPD9251 Approved
0.6503 Remote Similarity NPD1535 Discovery
0.65 Remote Similarity NPD5536 Phase 2
0.6493 Remote Similarity NPD290 Approved
0.6486 Remote Similarity NPD7095 Approved
0.6486 Remote Similarity NPD1024 Discontinued
0.6486 Remote Similarity NPD4625 Phase 3
0.6481 Remote Similarity NPD4018 Clinical (unspecified phase)
0.6475 Remote Similarity NPD9073 Approved
0.6475 Remote Similarity NPD111 Approved
0.6475 Remote Similarity NPD9685 Approved
0.6471 Remote Similarity NPD2935 Discontinued
0.6471 Remote Similarity NPD4873 Discontinued
0.6467 Remote Similarity NPD3620 Phase 2
0.6467 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6467 Remote Similarity NPD1558 Phase 1
0.646 Remote Similarity NPD4972 Discontinued
0.6458 Remote Similarity NPD2231 Phase 2
0.6458 Remote Similarity NPD1840 Phase 2
0.6458 Remote Similarity NPD2235 Phase 2
0.6458 Remote Similarity NPD1481 Phase 2
0.6454 Remote Similarity NPD1894 Discontinued
0.6442 Remote Similarity NPD3465 Clinical (unspecified phase)
0.6429 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6429 Remote Similarity NPD694 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3596 Phase 2
0.6429 Remote Similarity NPD2353 Approved
0.6425 Remote Similarity NPD6312 Discontinued
0.6414 Remote Similarity NPD4749 Approved
0.6414 Remote Similarity NPD5327 Phase 3
0.641 Remote Similarity NPD1718 Discontinued
0.6408 Remote Similarity NPD5691 Approved
0.6403 Remote Similarity NPD911 Approved
0.64 Remote Similarity NPD9295 Approved
0.6398 Remote Similarity NPD5894 Phase 2
0.6398 Remote Similarity NPD4017 Approved
0.6389 Remote Similarity NPD422 Phase 1
0.6382 Remote Similarity NPD4097 Suspended
0.6377 Remote Similarity NPD769 Approved
0.6369 Remote Similarity NPD3887 Approved
0.6364 Remote Similarity NPD940 Approved
0.6364 Remote Similarity NPD17 Approved
0.6364 Remote Similarity NPD846 Approved
0.6358 Remote Similarity NPD2238 Phase 2
0.6358 Remote Similarity NPD1240 Approved
0.6358 Remote Similarity NPD4140 Approved
0.6338 Remote Similarity NPD6580 Approved
0.6338 Remote Similarity NPD6581 Approved
0.6338 Remote Similarity NPD3091 Approved
0.6331 Remote Similarity NPD1241 Discontinued
0.6328 Remote Similarity NPD5800 Discontinued
0.6319 Remote Similarity NPD3496 Discontinued
0.6316 Remote Similarity NPD5735 Approved
0.6304 Remote Similarity NPD2500 Approved
0.6304 Remote Similarity NPD2499 Approved
0.6301 Remote Similarity NPD2982 Phase 2
0.6301 Remote Similarity NPD2983 Phase 2
0.6296 Remote Similarity NPD3134 Approved
0.6294 Remote Similarity NPD6830 Clinical (unspecified phase)
0.6294 Remote Similarity NPD5585 Approved
0.6294 Remote Similarity NPD5822 Clinical (unspecified phase)
0.6291 Remote Similarity NPD2674 Phase 3
0.6291 Remote Similarity NPD829 Discontinued
0.6284 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6282 Remote Similarity NPD7037 Approved
0.6279 Remote Similarity NPD5096 Phase 3
0.6279 Remote Similarity NPD5095 Phase 3
0.6277 Remote Similarity NPD1792 Phase 2
0.6276 Remote Similarity NPD1611 Approved
0.6275 Remote Similarity NPD1607 Approved
0.6275 Remote Similarity NPD6353 Approved
0.6275 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6267 Remote Similarity NPD2598 Clinical (unspecified phase)
0.6259 Remote Similarity NPD7635 Approved
0.6259 Remote Similarity NPD1876 Approved
0.6258 Remote Similarity NPD3579 Clinical (unspecified phase)
0.625 Remote Similarity NPD9532 Phase 3
0.625 Remote Similarity NPD1778 Approved
0.625 Remote Similarity NPD1358 Approved
0.625 Remote Similarity NPD1850 Phase 3
0.625 Remote Similarity NPD2342 Discontinued
0.625 Remote Similarity NPD5837 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   24762920
ChEMBL   CHEMBL249637
ZINC  

Physicochemical Properties

Molecular Weight:  330.00
ALogP:  1.8456
MLogP:  2.56
XLogP:  4.568
# Rotatable Bonds:  9
Polar Surface Area:  29.46
# H-Bond Aceptor:  0
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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