(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
| Internal ID | e5edf408-7106-4a29-8b4c-8e379ba557ad |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| SMILES (Canonical) | CC(=CCC(CC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C(C(O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C |
| SMILES (Isomeric) | CC(=CC[C@@H](CC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)[C@@H]([C@H](O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C |
| InChI | InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)15-29-38-34(31(45)18-32(47-38)28-12-11-25(41)17-30(28)44)36(46)35-33(23-13-26(42)16-27(43)14-23)37(48-39(29)35)21-7-9-24(40)10-8-21/h5,7-14,16-17,22,32-33,37,40-44,46H,3,6,15,18H2,1-2,4H3/t22-,32-,33-,37+/m0/s1 |
| InChI Key | UVQKYQGWGMUDAI-SRUZHMOASA-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) | 157.00 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/f2f79cc0-856d-11ee-9f8e-dd92acbb4da8.jpg "2D Structure of (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-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 | 99.22% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.25% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.90% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.09% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.43% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.35% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.59% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.13% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.20% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.16% | 98.75% |
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 alopecuroides |
| PubChem | 162987840 |
| LOTUS | LTS0162120 |
| wikiData | Q105280047 |