Detailed information for compound 526497
Basic information
Technical information
- TDR Targets ID: 526497
- Name: Crystallinic Acid
- MW: 612.624 | Formula: C31H36N2O11
-
H donors: 5
H acceptors: 6
LogP: 3.44
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(c(c2=O)NC(=O)c1ccc(c(c1)CC=C(C)C)O)O
- InChi: 1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
- InChiKey: DYYIUCVAQGRACE-KGSXXDOSSA-N
Network
Hover on a compound node to display the structore
Synonyms
- NOV
- Novobiocin
- Novobiocina [Inn-Spanish]
- Novobiocine [Inn-French]
- Novobiocinum [Inn-Latin]
- [(3R,4S,5R,6R)-5-hydroxy-6-[2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
- [(3R,4S,5R,6R)-5-hydroxy-6-[2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-4-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] carbamate
- carbamic acid [(3R,4S,5R,6R)-5-hydroxy-6-[[2-hydroxy-3-[[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-oxomethyl]amino]-8-methyl-4-oxo-1-benzopyran-7-yl]oxy]-3-methoxy-2,2-dimethyl-4-tetrahydropyranyl] ester
- [(3R,4S,5R,6R)-5-hydroxy-6-[2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]carbonylamino]-8-methyl-4-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-oxan-4-yl] carbamate
- carbamic acid [(3R,4S,5R,6R)-5-hydroxy-6-[2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-keto-8-methyl-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] ester
- Antibiotic Pa-93
- carbamic acid [(3R,4S,5R,6R)-5-hydroxy-6-[[2-hydroxy-3-[[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-oxomethyl]amino]-8-methyl-4-oxo-7-chromenyl]oxy]-3-methoxy-2,2-dimethyl-4-tetrahydropyranyl] ester
- IDI1_000260
- 1476-53-5 (MONOSODIUM SALT)
- AIDS-001994
- AIDS001994
- N-[7-[[3-O-(Aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-.beta.-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)
- NSC2382 (MONOSODIUM SALT)
- Streptonivicin (*Sodium salt*)
- KBio2_004049
- KBioSS_002407
- DivK1c_000260
- NINDS_000260
- 7-(3-(O-Carbamoyl)-4-(O-methyl)-5,5-dimethyl-alpha-L-lyxopyranosyloxy)-4-hydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)benzamidol)-8-methylcumarin
- 7-(Carbamoyltetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy)-4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamide)-8-methyl-2H-chromen-2-one
- AI3-50148
- Albamix
- Spectrum2_000977
- Benzamide, N-(7-((3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-beta-L-lyxo-hexopyranosyl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)-
- Cardelmycin
- Cathocin
- Coumarin, 7-(4-(carbamoyloxy)tetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy)-4-hydroxy-3-(4-hydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)benzamido)-8-methyl-
- EINECS 206-146-3
- KBio1_000260
- Novo-R
- PA 93
- Spectrum3_000528
- Sirbiocina
- Stilbiocina
- Streptonivicin
- U 6391
- STOCK1N-34236
- nchembio.2007.28-comp33
- ACon1_001693
- ACon0_000808
- KBio3_002881
- MEGxm0_000273
- Spectrum5_001274
- KBio2_001481
- BSPBio_002115
- KBio2_006617
- Spectrum_001001
- KBioGR_000874
- KBio3_001615
- Spectrum4_000457
- SPBio_001013
- KBio2_002402
- KBio2_004970
- cMAP_000043
- KBio2_007538
- KBioGR_002402
- KBioSS_001481
- C05080
Targets
Known targets for this compound
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | DNA topoisomerase II beta, putative | mitochondrial DNA topoisomerase II, putative | 1231 aa | 1042 aa | 35.3 % |
| Trypanosoma brucei | DNA topoisomerase II beta, putative | mitochondrial DNA topoisomerase II | 1236 aa | 1047 aa | 35.1 % |
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:
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.
External resources for this compound
Bibliographic References
26 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.