(5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
| Internal ID | b710d5c2-4446-4b52-bb6a-8ac9c9c6c34d |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC3=O |
| InChI | InChI=1S/C27H30O13/c1-34-14-4-10(5-15(35-2)20(14)29)18-12-6-16-25(38-9-37-16)24(13(12)3-11-8-36-26(33)19(11)18)40-27-23(32)22(31)21(30)17(7-28)39-27/h4-6,11,17-19,21-23,27-32H,3,7-9H2,1-2H3/t11-,17+,18+,19-,21+,22-,23+,27-/m0/s1 |
| InChI Key | HUCNZRPYZDCCEF-NSLKGFGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O13 |
| Molecular Weight | 562.50 g/mol |
| Exact Mass | 562.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0a0bfe0-84af-11ee-976f-01e42b88d1cb.jpg "2D Structure of (5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-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 | 99.76% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.93% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.70% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.16% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.81% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.35% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.17% | 97.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.65% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.20% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.75% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.18% | 97.25% |
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.
| Podophyllum peltatum |
| PubChem | 11972430 |
| LOTUS | LTS0085683 |
| wikiData | Q105033726 |