Concanamycin E
| Internal ID | e51fe5ac-3890-4618-9a32-2e93d88facbf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate |
| SMILES (Canonical) | CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(CC(C(C=C(C=C(C(=O)O2)OC)C)C)O)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C |
| SMILES (Isomeric) | C/C=C/C1C(C(CC(O1)(C(C)C(C(C)C2C(/C=C/C=C(/CC(C(CC(C(/C=C(/C=C(/C(=O)O2)\OC)\C)C)O)O)C)\C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C |
| InChI | InChI=1S/C44H71NO14/c1-12-14-34-27(6)37(56-38-21-33(48)41(30(9)55-38)58-43(45)51)22-44(52,59-34)29(8)39(49)28(7)40-35(53-10)16-13-15-23(2)17-25(4)31(46)20-32(47)26(5)18-24(3)19-36(54-11)42(50)57-40/h12-16,18-19,25-35,37-41,46-49,52H,17,20-22H2,1-11H3,(H2,45,51)/b14-12+,16-13+,23-15+,24-18+,36-19- |
| InChI Key | NNJUTDASDBXCIX-KYPZQYTFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H71NO14 |
| Molecular Weight | 838.00 g/mol |
| Exact Mass | 837.48745594 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 5.20 |
| Concanamycin A, 8-deethyl- |
| SCHEMBL29884597 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.80% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.87% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.53% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.24% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.10% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.58% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.84% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.99% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.74% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.57% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 85.65% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.99% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.90% | 96.77% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.44% | 97.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.83% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.67% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.60% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.51% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.86% | 97.36% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.86% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.84% | 100.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.60% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.18% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.42% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.62% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.62% | 94.80% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.39% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438773 |
| LOTUS | LTS0057026 |
| wikiData | Q105182178 |