Methyl 3-[3-(5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
| Internal ID | 0520907a-23af-425c-95aa-c9a3fe4f3df6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 3-[3-(5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)OC6C(C(C(C(O6)CO)O)O)O)O2 |
| SMILES (Isomeric) | CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)OC6C(C(C(C(O6)CO)O)O)O)O2 |
| InChI | InChI=1S/C31H39NO12/c1-29(19(34)6-9-31-11-14-10-17(26(29)31)44-30(14,2)13-31)8-7-20(35)32-21-16(5-4-15(22(21)36)27(40)41-3)42-28-25(39)24(38)23(37)18(12-33)43-28/h4-6,9,14,17-18,23-26,28,33,36-39H,7-8,10-13H2,1-3H3,(H,32,35) |
| InChI Key | HZTAOXBAUZXJML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H39NO12 |
| Molecular Weight | 617.60 g/mol |
| Exact Mass | 617.24722568 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[3-(5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7947df10-858b-11ee-894a-9de17d464d02.jpg "2D Structure of Methyl 3-[3-(5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate")
| 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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.85% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.26% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.41% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.61% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.36% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.63% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.93% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.45% | 95.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.94% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.45% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
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 | 75090468 |
| LOTUS | LTS0055462 |
| wikiData | Q104168549 |