[(2S,11R)-9-[(2S)-2-methylbutanoyl]-4-oxo-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-1,5,9-triazacyclotridec-11-yl] acetate
| Internal ID | ab9dbbaa-a096-4eb0-9683-ee8fbeaad95d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,11R)-9-[(2S)-2-methylbutanoyl]-4-oxo-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-1,5,9-triazacyclotridec-11-yl] acetate |
| SMILES (Canonical) | CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)N1CCCNC(=O)C[C@H](NCC[C@H](C1)OC(=O)C)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O |
| InChI | InChI=1S/C29H45N3O9/c1-5-17(2)28(38)32-14-6-12-31-24(34)15-23(30-13-11-22(16-32)40-19(4)33)20-7-9-21(10-8-20)41-29-27(37)26(36)25(35)18(3)39-29/h7-10,17-18,22-23,25-27,29-30,35-37H,5-6,11-16H2,1-4H3,(H,31,34)/t17-,18-,22+,23-,25-,26+,27+,29-/m0/s1 |
| InChI Key | WHCQLNPOMUUSJW-CZJPQSNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H45N3O9 |
| Molecular Weight | 579.70 g/mol |
| Exact Mass | 579.31558002 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(2S,11R)-9-[(2S)-2-methylbutanoyl]-4-oxo-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-1,5,9-triazacyclotridec-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a338dad0-8764-11ee-b2db-6787ec4423b4.jpg "2D Structure of [(2S,11R)-9-[(2S)-2-methylbutanoyl]-4-oxo-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-1,5,9-triazacyclotridec-11-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.38% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.39% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.10% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.73% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.88% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.68% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.49% | 98.59% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.91% | 94.80% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.79% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.41% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.68% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.56% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.67% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.84% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.58% | 85.14% |
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.
| Meehania urticifolia |
| PubChem | 44605714 |
| LOTUS | LTS0077148 |
| wikiData | Q105305233 |