Detailed information for compound 412514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1077.25 | Formula: C53H88O22
  • H donors: 14 H acceptors: 14 LogP: -0.44 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3C[C@@](C)(CO)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,9-22H2,1-7H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49-,50-,51+,52+,53+/m0/s1
  • InChiKey: FUEJSDQPLRTIHO-BVWKTBKYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0213 0.2689 1
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0291 0.0447
Mycobacterium tuberculosis Conserved protein 0.0037 0.0119 0.0388
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0119 0.0389
Loa Loa (eye worm) hypothetical protein 0.0057 0.0407 0.0626
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0119 0.0119
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0119 0.0444
Trichomonas vaginalis immunophilin, putative 0.0213 0.2689 1
Schistosoma mansoni hypothetical protein 0.0278 0.3638 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0291 0.0291
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.006 0.0445 0.0445
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0119 0.0389
Loa Loa (eye worm) glutathione reductase 0.0049 0.0291 0.0447
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0119 0.0183
Mycobacterium tuberculosis Conserved protein 0.0037 0.0119 0.0388
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0119 0.0444
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0291 0.1082
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0213 0.2689 0.8774
Loa Loa (eye worm) beta-lactamase 0.0037 0.0119 0.0183
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0286 0.0439
Echinococcus multilocularis fk506 binding protein 0.0213 0.2689 0.2689
Trichomonas vaginalis fk506-binding protein, putative 0.0213 0.2689 1
Echinococcus multilocularis calpain A 0.006 0.0445 0.0445
Loa Loa (eye worm) matrixin family protein 0.0474 0.6506 1
Loa Loa (eye worm) hypothetical protein 0.0239 0.3064 0.471
Mycobacterium ulcerans hypothetical protein 0.0037 0.0119 0.0389
Loa Loa (eye worm) calpain family protein 1 0.0042 0.0187 0.0287
Schistosoma mansoni hypothetical protein 0.0033 0.006 0.0164
Loa Loa (eye worm) hypothetical protein 0.0196 0.2439 0.3749
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0119 0.0119
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.006 0.0445 0.0445
Onchocerca volvulus 0.0196 0.2439 0.4112
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0119 0.0388
Plasmodium vivax glutathione reductase, putative 0.0049 0.0291 0.1082
Echinococcus granulosus calpain A 0.006 0.0445 0.0445
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.3074 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.1214 0.3948
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.006 0.0445 0.1223
Brugia malayi calpain family protein 1 0.0057 0.0407 0.0626
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0286 0.0439
Brugia malayi Matrixin family protein 0.0196 0.2439 0.3749
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0119 0.0388
Loa Loa (eye worm) hypothetical protein 0.0184 0.226 0.3473
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0119 0.0389
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0213 0.2689 1
Onchocerca volvulus 0.0037 0.0119 0.0201
Leishmania major hypothetical protein, conserved 0.0037 0.0119 0.0444
Loa Loa (eye worm) hypothetical protein 0.0037 0.0119 0.0183
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.1214 0.3948
Loa Loa (eye worm) hypothetical protein 0.0037 0.0119 0.0183
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0213 0.2689 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0213 0.2689 0.2689
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0119 0.0444
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.1214 0.396
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0213 0.2689 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0119 0.0183
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0119 0.0183
Onchocerca volvulus 0.0278 0.3638 0.6132
Loa Loa (eye worm) hypothetical protein 0.0037 0.0119 0.0183
Leishmania major trypanothione reductase 0.0049 0.0291 0.1082
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0196 0.2439 0.6705
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0119 0.0388
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0213 0.2689 1
Trypanosoma brucei trypanothione reductase 0.0049 0.0291 0.1082
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0213 0.2689 0.4132
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0119 0.0328
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0291 0.0947
Schistosoma mansoni immunophilin 0.0213 0.2689 0.7391
Plasmodium falciparum thioredoxin reductase 0.0049 0.0291 0.1082
Loa Loa (eye worm) hypothetical protein 0.0037 0.0119 0.0183
Schistosoma mansoni immunophilin 0.0184 0.226 0.6211
Mycobacterium leprae Probable lipase LipE 0.0037 0.0119 0.0389
Echinococcus multilocularis calpain family protein 1, d 0.0042 0.0187 0.0187
Brugia malayi Matrixin family protein 0.0196 0.2439 0.3749
Mycobacterium ulcerans hydrolase 0.0239 0.3064 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0213 0.2689 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0092 0.0141
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0213 0.2689 0.2689
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0119 0.0388
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.0407 0.1119
Loa Loa (eye worm) hypothetical protein 0.0042 0.0187 0.0287
Brugia malayi Thioredoxin reductase 0.0049 0.0291 0.0447
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.1214 0.3948
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.1397 0.4544
Loa Loa (eye worm) hypothetical protein 0.0033 0.006 0.0092
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0119 0.0444
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0184 0.226 0.226
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0213 0.2689 0.2689
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0029 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0213 0.2689 1
Mycobacterium ulcerans lipase LipD 0.0037 0.0119 0.0389
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0291 0.0291
Onchocerca volvulus 0.0037 0.0119 0.0201
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0184 0.226 0.226
Onchocerca volvulus Matrix metalloproteinase homolog 0.0434 0.5933 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0213 0.2689 1
Brugia malayi beta-lactamase family protein 0.0037 0.0119 0.0183
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0119 0.0444
Leishmania major peptidylprolyl isomerase-like protein 0.0213 0.2689 1
Loa Loa (eye worm) matrixin family protein 0.0434 0.5933 0.9118
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0213 0.2689 1
Mycobacterium tuberculosis Probable reductase 0.0112 0.1214 0.3948
Loa Loa (eye worm) hypothetical protein 0.0196 0.2439 0.3749
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0291 0.1082
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0213 0.2689 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0213 0.2689 1
Brugia malayi calpain family protein 1 0.0057 0.0407 0.0626
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.1397 0.4558
Loa Loa (eye worm) hypothetical protein 0.0196 0.2439 0.3749
Loa Loa (eye worm) hypothetical protein 0.0037 0.0119 0.0183
Brugia malayi beta-lactamase 0.0037 0.0119 0.0183
Leishmania major fk506-binding protein 1-like protein 0.0213 0.2689 1
Onchocerca volvulus 0.0036 0.0092 0.0155
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0213 0.2689 1
Trichomonas vaginalis esterase, putative 0.0037 0.0119 0.0444
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0712 1 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0119 0.0388
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0119 0.0444
Onchocerca volvulus Matrilysin homolog 0.0434 0.5933 1
Brugia malayi glutathione reductase 0.0049 0.0291 0.0447
Loa Loa (eye worm) matrix metalloproteinase 0.0196 0.2439 0.3749
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0213 0.2689 0.7391
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.1397 0.4544
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0286 0.0439
Toxoplasma gondii ABC1 family protein 0.0037 0.0119 0.4097
Brugia malayi Matrixin family protein 0.0196 0.2439 0.3749
Mycobacterium leprae PROBABLE HYDROLASE 0.0239 0.3064 1
Mycobacterium ulcerans beta-lactamase 0.0037 0.0119 0.0389
Plasmodium falciparum glutathione reductase 0.0049 0.0291 0.1082
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0119 0.0388
Onchocerca volvulus 0.0037 0.0119 0.0201
Loa Loa (eye worm) FKBP5 protein 0.0213 0.2689 0.4132
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0207 0.2599 0.7143
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0213 0.2689 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0286 0.0439
Brugia malayi Matrixin family protein 0.0196 0.2439 0.3749
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.1397 0.4544
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0119 0.0388
Onchocerca volvulus Matrilysin homolog 0.0196 0.2439 0.4112
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0119 0.0444
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0213 0.2689 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0029 0 0.5
Schistosoma mansoni immunophilin 0.0213 0.2689 0.7391
Brugia malayi Matrixin family protein 0.0474 0.6506 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0119 0.0388
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0213 0.2689 0.4132
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0239 0.3064 0.471
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0029 0 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0239 0.3064 0.9969
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.006 0.0092
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.1214 0.3948
Brugia malayi beta-lactamase family protein 0.0037 0.0119 0.0183
Brugia malayi Hemopexin family protein 0.0278 0.3638 0.5591
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.1214 0.3948
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0119 0.0444
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.006 0.0445 0.1223
Loa Loa (eye worm) calpain family protein 1 0.0057 0.0407 0.0626
Toxoplasma gondii thioredoxin reductase 0.0049 0.0291 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0119 0.0328
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0213 0.2689 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0213 0.2689 0.4132
Loa Loa (eye worm) hypothetical protein 0.0051 0.0312 0.048
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0119 0.0444

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 mM Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay ChEMBL. 22940450
IC50 (ADMET) > 100 uM Cytotoxicity against human HL60 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) > 100 uM Cytotoxicity against human KATO3 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) > 100 uM Cytotoxicity against human A549 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) > 100 uM Cytotoxicity against human HL60 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) > 100 uM Cytotoxicity against human A549 cell line by MTT assay ChEMBL. 17243725

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.