(2R,3S,3aR,5R,6S,7aS)-5-methoxy-3-methyl-3a-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5,6,7-hexahydro-1-benzofuran-6,7a-diol
| Internal ID | 2579780f-c6e1-4cfb-979f-d3d2c26b6370 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,3S,3aR,5R,6S,7aS)-5-methoxy-3-methyl-3a-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5,6,7-hexahydro-1-benzofuran-6,7a-diol |
| SMILES (Canonical) | CC1C(OC2(C1(CC(C(C2)O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H](O[C@@]2([C@@]1(C[C@H]([C@H](C2)O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C22H32O7/c1-7-8-21-12-18(27-5)15(23)11-22(21,24)29-19(13(21)2)14-9-16(25-3)20(28-6)17(10-14)26-4/h7,9-10,13,15,18-19,23-24H,1,8,11-12H2,2-6H3/t13-,15+,18-,19-,21-,22+/m1/s1 |
| InChI Key | FYQNQFMORXEBJI-BTVURWLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
| 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 | 98.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.14% | 85.14% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.63% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.73% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.29% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.52% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.12% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.66% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.34% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.83% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
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.
| Endlicheria dysodantha |
| PubChem | 162926377 |
| LOTUS | LTS0135427 |
| wikiData | Q105004643 |