3-[(2R,3R)-2-(furan-3-yl)-4-[(4R,6R,7R)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-3-methyl-6-oxo-2H-pyran-3-yl]propanoic acid
| Internal ID | d8dc0a72-9c2a-4e0f-b88d-1b2d3ad35908 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3-[(2R,3R)-2-(furan-3-yl)-4-[(4R,6R,7R)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-3-methyl-6-oxo-2H-pyran-3-yl]propanoic acid |
| SMILES (Canonical) | CC1C(C(C(C2=C1OC(=C2)C3=CC(=O)OC(C3(C)CCC(=O)O)C4=COC=C4)O)(C)C)CC(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](C([C@H](C2=C1OC(=C2)C3=CC(=O)O[C@H]([C@]3(C)CCC(=O)O)C4=COC=C4)O)(C)C)CC(=O)OC |
| InChI | InChI=1S/C27H32O9/c1-14-17(11-21(30)33-5)26(2,3)24(32)16-10-19(35-23(14)16)18-12-22(31)36-25(15-7-9-34-13-15)27(18,4)8-6-20(28)29/h7,9-10,12-14,17,24-25,32H,6,8,11H2,1-5H3,(H,28,29)/t14-,17-,24+,25+,27-/m1/s1 |
| InChI Key | RNNCWMDVSDTVTM-POQNCUHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 3-[(2R,3R)-2-(furan-3-yl)-4-[(4R,6R,7R)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-3-methyl-6-oxo-2H-pyran-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a93c9a0-870e-11ee-a0ad-bd325bfbc2c0.jpg "2D Structure of 3-[(2R,3R)-2-(furan-3-yl)-4-[(4R,6R,7R)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-3-methyl-6-oxo-2H-pyran-3-yl]propanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.94% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.79% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.88% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.37% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.85% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.35% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.30% | 90.17% |
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.
| Bidens campylotheca |
| Cousinia pterocaulos |
| Xylocarpus granatum |
| PubChem | 24786719 |
| LOTUS | LTS0101163 |
| wikiData | Q104976991 |