[(5R,5aR,8aR,9R)-4-methoxy-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] acetate
| Internal ID | a97b8588-a314-46cf-bd87-df19d6f4bce7 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones > Podophyllotoxins |
| IUPAC Name | [(5R,5aR,8aR,9R)-4-methoxy-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2COC(=O)C2C(C3=C(C4=C(C=C13)OCO4)OC)C5=CC(=C(C(=C5)OC)OC)OC |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=C(C4=C(C=C13)OCO4)OC)C5=CC(=C(C(=C5)OC)OC)OC |
| InChI | InChI=1S/C25H26O10/c1-11(26)35-21-13-8-17-23(34-10-33-17)24(31-5)19(13)18(20-14(21)9-32-25(20)27)12-6-15(28-2)22(30-4)16(7-12)29-3/h6-8,14,18,20-21H,9-10H2,1-5H3/t14-,18+,20-,21-/m0/s1 |
| InChI Key | YYMZKKXIDKRNCK-KGSNELEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O10 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(5R,5aR,8aR,9R)-4-methoxy-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/906f01c0-85b3-11ee-a9c1-650bb849ecf9.jpg "2D Structure of [(5R,5aR,8aR,9R)-4-methoxy-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.23% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.98% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.26% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.23% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.57% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.40% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.49% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.72% | 98.75% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.27% | 82.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.13% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.45% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.01% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.89% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
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.
| Hernandia sonora |
| PubChem | 162991371 |
| LOTUS | LTS0109115 |
| wikiData | Q105368765 |