(2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one
Internal ID | a2df152c-f8a6-47d8-81c6-478b4db2deaa |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | (2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one |
SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(C=CC(=C3O2)O)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
InChI | InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3/t13-,22-,23+,24+/m0/s1 |
InChI Key | QYCJAWYDGRZSTO-ZORKAMMPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H22O10 |
Molecular Weight | 482.40 g/mol |
Exact Mass | 482.12129689 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | 2.10 |
There are no found synonyms. |
![2D Structure of (2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one 2D Structure of (2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/abbc1b40-8725-11ee-89cb-c55227184151.jpg)
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 | 98.83% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.98% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.71% | 85.14% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.46% | 86.92% |
CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.76% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.78% | 99.15% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.97% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.72% | 94.73% |
CHEMBL2535 | P11166 | Glucose transporter | 85.72% | 98.75% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.34% | 94.03% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
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.
Silybum marianum |
PubChem | 162895260 |
LOTUS | LTS0256085 |
wikiData | Q105230023 |