(2S,3S,7aS,11aR)-3,5-dihydroxy-2-(4-hydroxyphenyl)-11a-[(2R,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3,7a,8-tetrahydro-[1]benzofuro[2,3-h]chromene-4,9-dione
| Internal ID | 6ca161a3-f243-430c-8add-5b3433e05a63 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols |
| IUPAC Name | (2S,3S,7aS,11aR)-3,5-dihydroxy-2-(4-hydroxyphenyl)-11a-[(2R,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3,7a,8-tetrahydro-[1]benzofuro[2,3-h]chromene-4,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O12/c31-12-3-1-11(2-4-12)27-25(38)24(37)21-16(35)10-18-22(28(21)42-27)30(6-5-13(32)9-19(30)40-18)29-26(39)23(36)20-15(34)7-14(33)8-17(20)41-29/h1-8,10,19,25-27,29,31,33-35,38-39H,9H2/t19-,25+,26+,27-,29-,30-/m0/s1 |
| InChI Key | KKFWUGTXANEERY-BGCNZPJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H22O12 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S,7aS,11aR)-3,5-dihydroxy-2-(4-hydroxyphenyl)-11a-[(2R,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3,7a,8-tetrahydro-[1]benzofuro[2,3-h]chromene-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3820d430-844f-11ee-a949-7b44e8b194f7.jpg "2D Structure of (2S,3S,7aS,11aR)-3,5-dihydroxy-2-(4-hydroxyphenyl)-11a-[(2R,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3,7a,8-tetrahydro-[1]benzofuro[2,3-h]chromene-4,9-dione")
| 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 | 98.09% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.99% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.16% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.36% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.94% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.84% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.16% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.44% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.67% | 99.15% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.67% | 96.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.11% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.04% | 90.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.94% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
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.
| Hypnum cupressiforme |
| PubChem | 163033245 |
| LOTUS | LTS0096446 |
| wikiData | Q105142186 |