methyl 1-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
| Internal ID | 15710b32-e348-4dee-9e36-a6cedb77bd31 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 1-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate |
| SMILES (Canonical) | CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3C(C(C(C(O3)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| InChI | InChI=1S/C23H28O9/c1-11(2)8-9-14-16(22(29)30-3)17(25)12-6-4-5-7-13(12)21(14)32-23-20(28)19(27)18(26)15(10-24)31-23/h4-8,15,18-20,23-28H,9-10H2,1-3H3/t15-,18-,19+,20-,23+/m1/s1 |
| InChI Key | WCUOQOGGFSTETF-AUJACXKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O9 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl 1-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d49794c0-8578-11ee-bfe5-e150a142bb90.jpg "2D Structure of methyl 1-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-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 | 99.68% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.80% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.52% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.99% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.19% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.28% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.90% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
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.
| Rubia oncotricha |
| Rubia yunnanensis |
| PubChem | 14779688 |
| LOTUS | LTS0121159 |
| wikiData | Q105302095 |