(5R,5aR,8aS,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
| Internal ID | 07061a5b-8b74-4548-aee2-7697a5e9b6ed |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones > Podophyllotoxins |
| IUPAC Name | (5R,5aR,8aS,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)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/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12-,16+,17+,19+/m0/s1 |
| InChI Key | PDQAOYGENRRPQO-ZHCSWWCTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O9 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (5R,5aR,8aS,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/1d98ea90-840c-11ee-bfae-838adf21dee3.jpg "2D Structure of (5R,5aR,8aS,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.06% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.41% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.59% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.08% | 82.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.05% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.43% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.01% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
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.
| Juniperus sabina |
| PubChem | 14583610 |
| LOTUS | LTS0133969 |
| wikiData | Q105206675 |