(2R,9S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
| Internal ID | 6240a10f-6362-432c-bb30-3e8b4eca7008 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2R,9S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| SMILES (Canonical) | CC(=CCC1CC2=C(C=C(C3=C2OC(CC3=O)C4=CC5=C(C=C4O)OC(C5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)O)OC1(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@H]1CC2=C(C=C(C3=C2O[C@H](CC3=O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)O)OC1(C)C)C |
| InChI | InChI=1S/C39H38O9/c1-19(2)5-8-22-13-28-34(48-39(22,3)4)18-31(45)36-30(44)17-32(47-38(28)36)26-15-27-33(16-29(26)43)46-37(20-6-9-23(40)10-7-20)35(27)21-11-24(41)14-25(42)12-21/h5-7,9-12,14-16,18,22,32,35,37,40-43,45H,8,13,17H2,1-4H3/t22-,32+,35+,37-/m0/s1 |
| InChI Key | WJMIBUBZXMRJRI-NDVIJSLYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H38O9 |
| Molecular Weight | 650.70 g/mol |
| Exact Mass | 650.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (2R,9S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/feedd3d0-8761-11ee-a487-75517debab52.jpg "2D Structure of (2R,9S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one")
| 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 | 99.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.72% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.95% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.39% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.86% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.45% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.58% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.87% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.90% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.82% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.51% | 91.07% |
| CHEMBL240 | Q12809 | HERG | 81.18% | 89.76% |
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.
| Sophora leachiana |
| PubChem | 162935916 |
| LOTUS | LTS0130635 |
| wikiData | Q105306926 |