(2S,3S,3aR,5R)-5-methoxy-3-methyl-3a-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one
| Internal ID | b37d9b8f-1aa9-457e-b96f-0452943edea5 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S,3S,3aR,5R)-5-methoxy-3-methyl-3a-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2=CC(=O)C(CC12CC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](OC2=CC(=O)[C@@H](C[C@]12CC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C22H28O6/c1-7-8-22-12-18(26-5)15(23)11-19(22)28-20(13(22)2)14-9-16(24-3)21(27-6)17(10-14)25-4/h7,9-11,13,18,20H,1,8,12H2,2-6H3/t13-,18-,20+,22-/m1/s1 |
| InChI Key | NUJJSWCDYDXRAO-AQKYZWSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.88% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.06% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.91% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.79% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.27% | 82.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.92% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.54% | 94.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.24% | 92.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.31% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
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.
| Aniba riparia |
| PubChem | 162965130 |
| LOTUS | LTS0141574 |
| wikiData | Q105185898 |