9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one
| Internal ID | a55d367d-440c-4319-ac5a-8de89e1f4af1 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)OC6C(C(CO6)(CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O |
| InChI | InChI=1S/C25H22O11/c1-31-17-6-13-12(5-15(17)27)19(11-2-3-16-18(4-11)35-10-34-16)20-14(7-32-23(20)29)21(13)36-24-22(28)25(30,8-26)9-33-24/h2-6,22,24,26-28,30H,7-10H2,1H3/t22-,24-,25+/m0/s1 |
| InChI Key | UPKFEVJUWDFDPL-ZKMPZPQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O11 |
| Molecular Weight | 498.40 g/mol |
| Exact Mass | 498.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/68215e50-8759-11ee-a607-5bbd782be42b.jpg "2D Structure of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-6-methoxy-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 | 99.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.14% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.13% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.96% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.08% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.83% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.12% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.81% | 99.15% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 89.63% | 95.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.61% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.54% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.36% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.63% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.44% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.04% | 95.93% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.77% | 93.31% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.49% | 97.28% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.36% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.35% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.69% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.55% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 101995807 |
| LOTUS | LTS0124610 |
| wikiData | Q104200165 |