17-Methylenespiramycin
| Internal ID | 4cfd95d6-7463-4b0d-b045-be8976bdd141 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 2-[(5S,6S,7R,9R,11Z,13Z,16R)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]prop-2-enal |
| SMILES (Canonical) | CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)C(=C)C=O)C)OC4CCC(C(O4)C)N(C)C |
| SMILES (Isomeric) | C[C@@H]1C/C=C\C=C/C([C@@H](C[C@@H]([C@@H]([C@H](C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)C(=C)C=O)C)OC4CCC(C(O4)C)N(C)C |
| InChI | InChI=1S/C44H74N2O14/c1-24-20-30(25(2)23-47)40(60-43-38(50)37(46(10)11)39(28(5)57-43)59-36-22-44(7,52)42(51)29(6)56-36)41(53-12)32(48)21-34(49)54-26(3)16-14-13-15-17-33(24)58-35-19-18-31(45(8)9)27(4)55-35/h13-15,17,23-24,26-33,35-43,48,50-52H,2,16,18-22H2,1,3-12H3/b14-13-,17-15-/t24-,26-,27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,40+,41+,42?,43?,44?/m1/s1 |
| InChI Key | SPUCVXIQVCUVAK-BUOLHCRLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H74N2O14 |
| Molecular Weight | 855.10 g/mol |
| Exact Mass | 854.51400504 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 94.66% | 91.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.65% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.21% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.12% | 86.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.84% | 97.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.57% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.84% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.72% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.56% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.35% | 91.49% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.79% | 86.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.29% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.18% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.96% | 97.36% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.47% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.45% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Ajuga decumbens |
| PubChem | 139586349 |
| LOTUS | LTS0159236 |
| wikiData | Q105364943 |