(7S)-7-hydroxy-8,8-dimethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9-dihydro-6H-benzo[g]chromen-2-one
| Internal ID | ec24d2fa-0475-4e0d-a52c-4f9f761f5865 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | (7S)-7-hydroxy-8,8-dimethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9-dihydro-6H-benzo[g]chromen-2-one |
| SMILES (Canonical) | CC1(CC2=C(CC1O)C=C3C=CC(=O)OC3=C2OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CC2=C(C[C@@H]1O)C=C3C=CC(=O)OC3=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C |
| InChI | InChI=1S/C21H26O9/c1-21(2)7-11-10(6-13(21)23)5-9-3-4-14(24)29-18(9)19(11)30-20-17(27)16(26)15(25)12(8-22)28-20/h3-5,12-13,15-17,20,22-23,25-27H,6-8H2,1-2H3/t12-,13-,15-,16+,17-,20+/m0/s1 |
| InChI Key | GYPSFIQDUKDITE-YNPSBXNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O9 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (7S)-7-hydroxy-8,8-dimethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9-dihydro-6H-benzo[g]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/843a2e20-8651-11ee-bd6a-dd83603f1b6f.jpg "2D Structure of (7S)-7-hydroxy-8,8-dimethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9-dihydro-6H-benzo[g]chromen-2-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 | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.50% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.26% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.96% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.59% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.11% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.00% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.66% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
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.
| Clusia nemorosa |
| Ruta corsica |
| PubChem | 163092026 |
| LOTUS | LTS0226251 |
| wikiData | Q105182858 |