[(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(1R,3R,7R,8S,9R,10R,12S,14Z,16S)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
| Internal ID | 5af982f1-53e3-45a4-9261-c4fecc179ddb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(1R,3R,7R,8S,9R,10R,12S,14Z,16S)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(=O)C=CC4C(O4)CC(OC(=O)CC(C3OC)OC(=O)C)C)C)CC=O)C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@H]1[C@H](O[C@H](C[C@@]1(C)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)O)O[C@@H]3[C@H](C[C@@H](C(=O)/C=C\[C@H]4[C@H](O4)C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)C)CC=O)C)C |
| InChI | InChI=1S/C41H65NO16/c1-11-12-31(46)56-39-24(5)52-33(20-41(39,7)49)57-36-23(4)53-40(35(48)34(36)42(8)9)58-37-26(15-16-43)17-21(2)27(45)13-14-28-29(55-28)18-22(3)51-32(47)19-30(38(37)50-10)54-25(6)44/h13-14,16,21-24,26,28-30,33-40,48-49H,11-12,15,17-20H2,1-10H3/b14-13-/t21-,22+,23-,24+,26-,28-,29+,30+,33-,34-,35-,36-,37+,38-,39+,40+,41+/m0/s1 |
| InChI Key | UHJLHWLKXDXMHZ-UIGQCCNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H65NO16 |
| Molecular Weight | 828.00 g/mol |
| Exact Mass | 827.43033499 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(1R,3R,7R,8S,9R,10R,12S,14Z,16S)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/81d31a80-85c1-11ee-9473-a7c320f89d7a.jpg "2D Structure of [(2R,3R,4R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(1R,3R,7R,8S,9R,10R,12S,14Z,16S)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate")
| 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 | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.00% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.69% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.03% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.70% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.53% | 90.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 89.35% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.50% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.36% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.57% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.50% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.54% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.96% | 97.28% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.49% | 82.38% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.86% | 92.68% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.55% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.86% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.39% | 94.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.25% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.15% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.23% | 97.09% |
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.
| There are no matching plants. |
| PubChem | 139589119 |
| LOTUS | LTS0081391 |
| wikiData | Q105272923 |