Methyl 4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
| Internal ID | 92c4f82d-6b56-4b20-9fda-6ab3a93a1e9a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | methyl 4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)C2=CC3(C4C(C5C3O5)C(=COC4OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)OC2=O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)C2=CC3(C4C(C5C3O5)C(=COC4OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)OC2=O)O |
| InChI | InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3 |
| InChI Key | KAKHKTCZSFQJKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O15 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of Methyl 4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4efb5360-861c-11ee-ae4b-870a634139c7.jpg "2D Structure of Methyl 4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate")
| 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 | 99.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.92% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.98% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.43% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.80% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.88% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.57% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.49% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.26% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.03% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.40% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.28% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.16% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.14% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.06% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 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.
| Morinda coreia |
| PubChem | 73880595 |
| LOTUS | LTS0089876 |
| wikiData | Q105137877 |