(3S)-4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
| Internal ID | 20c9a030-66b7-4bb5-8a1f-e75c0a667648 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (3S)-4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one |
| SMILES (Canonical) | C1=CC(=CC(=C1)O)C2C3(C4=C(C=C(C=C4O2)O)O)C5=C(C=C(C=C5OC3=O)O)C=CC6=CC=C(C=C6)O |
| SMILES (Isomeric) | C1=CC(=CC(=C1)O)C2[C@@]3(C4=C(C=C(C=C4O2)O)O)C5=C(C=C(C=C5OC3=O)O)/C=C/C6=CC=C(C=C6)O |
| InChI | InChI=1S/C29H20O8/c30-18-8-5-15(6-9-18)4-7-16-10-20(32)13-23-25(16)29(28(35)37-23)26-22(34)12-21(33)14-24(26)36-27(29)17-2-1-3-19(31)11-17/h1-14,27,30-34H/b7-4+/t27?,29-/m0/s1 |
| InChI Key | KGEBEOHZPNIDOO-LEZGXDNXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H20O8 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.60 |
| NSC-720592 |
![2D Structure of (3S)-4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/96f35ba0-858f-11ee-93ae-81509baee0cc.jpg "2D Structure of (3S)-4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-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 | 99.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 95.13% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.02% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.80% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.78% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.65% | 91.49% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.12% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.35% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.46% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.11% | 99.15% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.48% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.71% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.03% | 85.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.00% | 96.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
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.
| Yucca schidigera |
| PubChem | 5472643 |
| LOTUS | LTS0073162 |
| wikiData | Q105140707 |