(2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one
| Internal ID | 3c8ae2f2-d460-4621-b5c4-a17e6aa73073 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(C2(CC(C(=O)C(=C2O1)OC)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@]2(C[C@@H](C(=O)C(=C2O1)OC)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C23H30O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-11,13,17-18H,1,9,12H2,2-7H3/t13-,17+,18+,23+/m1/s1 |
| InChI Key | CSKJIGAKZXQTFO-OFBGFOQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.92% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.13% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.99% | 92.98% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.15% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.85% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.95% | 82.38% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.59% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.97% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.00% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.80% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.62% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.53% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
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.
| Croton diasii |
| Licaria chrysophylla |
| PubChem | 162871612 |
| LOTUS | LTS0230733 |
| wikiData | Q105375399 |