9-(1,3-benzodioxol-5-yl)-4-[(2R,3S,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
| Internal ID | 5c6ad2f3-4bcb-43fa-9e26-529939eebcc3 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 9-(1,3-benzodioxol-5-yl)-4-[(2R,3S,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| SMILES (Canonical) | COC1C(C(COC1OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O |
| SMILES (Isomeric) | CO[C@H]1[C@H]([C@@H](CO[C@@H]1OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O |
| InChI | InChI=1S/C27H26O11/c1-31-18-7-13-14(8-19(18)32-2)24(38-27-25(33-3)23(29)16(28)10-35-27)15-9-34-26(30)22(15)21(13)12-4-5-17-20(6-12)37-11-36-17/h4-8,16,23,25,27-29H,9-11H2,1-3H3/t16-,23+,25+,27-/m1/s1 |
| InChI Key | UKNOCPYIIKEREX-QKRBUKBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O11 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 9-(1,3-benzodioxol-5-yl)-4-[(2R,3S,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d82d87d0-85fe-11ee-bd92-6148e7d5a5fe.jpg "2D Structure of 9-(1,3-benzodioxol-5-yl)-4-[(2R,3S,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-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 | 99.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.77% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.77% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.05% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.35% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.65% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.60% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.42% | 98.75% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.31% | 80.96% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.78% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.30% | 95.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.54% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.31% | 97.28% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.57% | 95.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.88% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.23% | 88.48% |
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.
| Phyllanthus acutissimus |
| PubChem | 162899386 |
| LOTUS | LTS0089283 |
| wikiData | Q105274738 |