Detailed information for compound 529053
Basic information
Technical information
- TDR Targets ID: 529053
- Name: [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E ,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4, 6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetr aenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(di methylamino)-2,3-dihydroxy-5-methoxy-pentanoy l]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-9 -hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]d ecan-3-yl] dihydrogen phosphate
- MW: 1009.17 | Formula: C50H81N4O15P
-
H donors: 8
H acceptors: 11
LogP: 1.83
Rotable bonds: 27
Rule of 5 violations (Lipinski): 4 - SMILES: COC[C@@H]([C@@H]([C@@H](C(=O)NCC[C@@H](c1occ(n1)/C=C/C[C@H]1O[C@@]2(C[C@@H]([C@H]1C)O)O[C@@H]([C@@H](C2(C)C)OP(=O)(O)O)[C@H](C[C@@H]([C@H]([C@@H]([C@@H](/C=C(/C(=CC=CC(=CC#N)C)C)\C)C)O)C)O)OC)C)O)O)N(C)C
- InChi: 1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,50-/m0/s1
- InChiKey: FKAWLXNLHHIHLA-QJLNTFFJSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]-1-methylpropyl]-4-oxazolyl]allyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- calyculin A
- calyculin B
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-dimethylamino-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-dimethylamino-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-dimethylamino-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]-1-methylpropyl]-4-oxazolyl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-dimethylamino-2,3-dihydroxy-5-methoxy-pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
- 101932-71-2
- C05370
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1 beta | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1, putative | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1, putative | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1, putative | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1 | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1, putative | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1, putative | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1 alpha | Curated by TDR Targets | No references |
| Trypanosoma cruzi | serine/threonine-protein phosphatase PP1 alpha | Curated by TDR Targets | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|
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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 36321 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 52056 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 39753 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 42089 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 51588 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 37361 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 50922 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 53794 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| growth (GO:0040007) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 38295 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 36321 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 52056 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 39753 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 42089 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 51588 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 37361 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 50922 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 53794 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | epimastigote (BTO:0000409) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 38295 | |
| Annotator: | millerja@u.washington.edu | Comment: | Association of these phenotype description with T. cruzi genes is based on amino acid sequences for 2 genes as shown in Figure 1 of referenced publication | References: | 10678947 | |
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.
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.
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.