(3R)-10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrobenzo[g]isochromen-1-one
| Internal ID | d1dd1523-039c-4ed5-aaa0-5ad344d4f0a2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | (3R)-10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | CC1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)CO)O)O)O)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC |
| InChI | InChI=1S/C21H24O10/c1-8-3-9-4-10-5-11(28-2)6-12(14(10)17(24)15(9)20(27)29-8)30-21-19(26)18(25)16(23)13(7-22)31-21/h4-6,8,13,16,18-19,21-26H,3,7H2,1-2H3/t8-,13-,16-,18+,19-,21-/m1/s1 |
| InChI Key | XXMZRNKBDVODNC-PBKUBFNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (3R)-10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrobenzo[g]isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6fb32eb0-85c3-11ee-88ef-557c17e5f2f2.jpg "2D Structure of (3R)-10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrobenzo[g]isochromen-1-one")
| 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 | 99.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.80% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.39% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.50% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.80% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.10% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.87% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.40% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.00% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.49% | 95.50% |
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.
| Eriocaulon buergerianum |
| Paepalanthus latipes |
| PubChem | 10812811 |
| LOTUS | LTS0193283 |
| wikiData | Q105344110 |