(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
| Internal ID | 60bcc080-b593-4077-8684-65d740f786e2 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones > Podophyllotoxins |
| IUPAC Name | (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=C(C5=C(C=C24)OCO5)OC)O |
| InChI | InChI=1S/C22H22O9/c1-26-12-4-9(5-13(27-2)19(12)24)15-10-6-14-20(31-8-30-14)21(28-3)17(10)18(23)11-7-29-22(25)16(11)15/h4-6,11,15-16,18,23-24H,7-8H2,1-3H3/t11-,15+,16-,18+/m0/s1 |
| InChI Key | HCKCVXCPSCVJQG-QOQPWIFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O9 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/ecde9fa0-85c1-11ee-9eaf-9d33c9979a7b.jpg "2D Structure of (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-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 | 98.58% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.03% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.68% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.53% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.40% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.12% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.80% | 82.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.41% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.83% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.02% | 95.89% |
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.
| Linum flavum |
| PubChem | 15108761 |
| LOTUS | LTS0067848 |
| wikiData | Q105025782 |