Detailed information for compound 1800623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1379.51 | Formula: C61H102O32S
  • H donors: 17 H acceptors: 19 LogP: -3.61 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@H](O)[C@@H](C)O[C@H]([C@@H]2O)O[C@H]2C[C@@H]3C(=CC[C@]4([C@H]3CC[C@@H]4[C@](C[C@H](CC(C)C)O)(O)C)C)[C@@]3([C@@H]2C[C@H](CC3)OS(=O)(=O)O)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O
  • InChi: 1S/C61H102O32S/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54/h12,22-29,31-58,62-77H,9-11,13-21H2,1-8H3,(H,78,79,80)/t23-,24-,25-,26+,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+/m1/s1
  • InChiKey: BGEUFKHQWMOWRM-YGULKYDGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0048 0.0822 0.2125
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0048 0.0822 1
Onchocerca volvulus 0.0048 0.0822 1
Echinococcus granulosus cathepsin L 0.0027 0.0141 0.0364
Brugia malayi Papain family cysteine protease containing protein 0.0027 0.0141 0.0364
Echinococcus granulosus cathepsin L cysteine protease 0.0027 0.0141 0.0364
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0053 0.0973 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Giardia lamblia Cathepsin B precursor 0.0053 0.0973 0.5
Plasmodium vivax vivapain-2 0.0048 0.0822 1
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0822 0.1828
Echinococcus multilocularis cathepsin L cysteine protease 0.0048 0.0822 0.2125
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Loa Loa (eye worm) carboxylesterase 0.0132 0.3507 0.9062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.0358 0.3675
Entamoeba histolytica cysteine protease, putative 0.0048 0.0822 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0336 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0027 0.0141 0.0364
Loa Loa (eye worm) hypothetical protein 0.0034 0.0358 0.0924
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Loa Loa (eye worm) hypothetical protein 0.0132 0.3507 0.9062
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Echinococcus granulosus cathepsin l1 0.0034 0.0358 0.0924
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0053 0.0973 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Schistosoma mansoni cathepsin F (C01 family) 0.0034 0.0358 0.0924
Giardia lamblia Cathepsin B precursor 0.0053 0.0973 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0048 0.0822 0.1828
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Brugia malayi Cathepsin L-like precursor 0.0048 0.0822 0.2125
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Echinococcus granulosus cysteine protease 0.0027 0.0141 0.0364
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0144 0.3869 1
Brugia malayi Cathepsin L-like precursor 0.0048 0.0822 0.2125
Echinococcus multilocularis cysteine protease 0.0048 0.0822 0.2125
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.3507 0.9062
Loa Loa (eye worm) hypothetical protein 0.0144 0.3869 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0053 0.0973 0.2515
Loa Loa (eye worm) fibroinase 0.0048 0.0822 0.2125
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.3507 0.9062
Brugia malayi Carboxylesterase family protein 0.0132 0.3507 0.9062
Echinococcus granulosus cathepsin b 0.0144 0.3869 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.0358 0.3675
Onchocerca volvulus 0.0048 0.0822 1
Onchocerca volvulus Cathepsin L homolog 0.0048 0.0822 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Echinococcus granulosus cathepsin L cysteine proteinase 0.0048 0.0822 0.2125
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0822 0.1828
Brugia malayi Carboxylesterase family protein 0.0132 0.3507 0.9062
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Onchocerca volvulus 0.0034 0.0358 0.4349
Entamoeba histolytica cysteine proteinase, putative 0.0034 0.0358 0.3182
Loa Loa (eye worm) hypothetical protein 0.0034 0.0358 0.0924
Toxoplasma gondii cathepsin B 0.0053 0.0973 1
Echinococcus multilocularis cysteine protease 0.0048 0.0822 0.2125
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0048 0.0822 0.2125
Onchocerca volvulus 0.0048 0.0822 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0048 0.0822 0.2125
Loa Loa (eye worm) hypothetical protein 0.0034 0.0358 0.0924
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0048 0.0822 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Echinococcus multilocularis cathepsin b 0.0144 0.3869 1
Brugia malayi Cathepsin L-like precursor 0.0034 0.0358 0.0924
Trypanosoma brucei cysteine peptidase C (CPC) 0.0053 0.0973 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.3507 0.9062
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0144 0.3869 1
Brugia malayi Papain family cysteine protease containing protein 0.0027 0.0141 0.0364
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Giardia lamblia Cathepsin B precursor 0.0053 0.0973 0.5
Brugia malayi cathepsin L-like precursor 0.0034 0.0358 0.0924
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0144 0.3869 1
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0822 0.1828
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0822 0.1828
Echinococcus granulosus cathepsin b 0.0144 0.3869 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0144 0.3869 1
Onchocerca volvulus 0.0048 0.0822 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0048 0.0822 0.2125
Brugia malayi Cathepsin L-like precursor 0.0048 0.0822 0.2125
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Onchocerca volvulus 0.0048 0.0822 1
Onchocerca volvulus 0.0048 0.0822 1
Loa Loa (eye worm) ctsf protein 0.0048 0.0822 0.2125
Brugia malayi Cathepsin L-like precursor 0.0048 0.0822 0.2125
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Brugia malayi Papain family cysteine protease containing protein 0.0048 0.0822 0.2125
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0053 0.0973 0.2232
Schistosoma mansoni cathepsin F (C01 family) 0.0048 0.0822 0.2125
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0034 0.0358 0.0582
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0027 0.0141 0.0364
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Echinococcus granulosus cathepsin l cysteine peptidase 0.0048 0.0822 0.2125
Onchocerca volvulus 0.0048 0.0822 1
Entamoeba histolytica cysteine proteinase, putative 0.0048 0.0822 1
Brugia malayi Cathepsin L-like precursor 0.0048 0.0822 0.2125
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0027 0.0141 0.0364
Brugia malayi Cathepsin L-like precursor 0.0048 0.0822 0.2125
Brugia malayi Cathepsin L-like precursor 0.0034 0.0358 0.0924
Echinococcus multilocularis cathepsin L cysteine protease 0.0048 0.0822 0.2125
Schistosoma mansoni cathepsin F (C01 family) 0.0048 0.0822 0.2125
Loa Loa (eye worm) hypothetical protein 0.0132 0.3507 0.9062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.0141 0.1447
Plasmodium vivax vivapain-2 0.0048 0.0822 1
Echinococcus multilocularis acetylcholinesterase 0.0132 0.3507 0.9062
Echinococcus multilocularis cathepsin L 0.0027 0.0141 0.0364
Onchocerca volvulus Cathepsin L homolog 0.0048 0.0822 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0048 0.0822 0.8451
Echinococcus granulosus cathepsin l1 0.0048 0.0822 0.2125
Echinococcus multilocularis cathepsin b 0.0144 0.3869 1
Loa Loa (eye worm) cysteine protease 0.0048 0.0822 0.2125
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0144 0.3869 1
Echinococcus granulosus acetylcholinesterase 0.0132 0.3507 0.9062
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0048 0.0822 0.8451
Brugia malayi cathepsin B-like cysteine proteinase 0.0144 0.3869 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0822 0.8189
Onchocerca volvulus Cathepsin F homolog 0.0048 0.0822 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0822 0.2125
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.0141 0.1447
Echinococcus multilocularis acetylcholinesterase 0.0132 0.3507 0.9062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Plasmodium falciparum cysteine proteinase falcipain 3 0.0048 0.0822 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0034 0.0358 0.0924
Echinococcus granulosus carboxylesterase 5A 0.0132 0.3507 0.9062
Entamoeba histolytica cysteine proteinase, putative 0.0048 0.0822 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0822 0.8451
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0822 0.8451
Echinococcus granulosus acetylcholinesterase 0.0132 0.3507 0.9062
Loa Loa (eye worm) cathepsin B 0.0053 0.0973 0.2515

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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