(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Internal ID | e0b9a2a4-14a3-44ab-9bcd-167874bae724 |
Taxonomy | Lignans, neolignans and related compounds > Flavonolignans |
IUPAC Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
SMILES (Canonical) | COC1=C(C=C(C=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
SMILES (Isomeric) | COC1=C(C=C(C=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
InChI | InChI=1S/C25H22O10/c1-32-16-4-2-11(6-14(16)28)24-20(10-26)33-17-5-3-12(7-18(17)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 |
InChI Key | KDMGQPNVTKUNHV-HKTJVKLFSA-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) | 155.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 2D Structure of (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3b8d8330-85f8-11ee-9185-e5f95a27e10b.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.44% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.85% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.68% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.56% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 84.78% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.95% | 94.73% |
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 | 44584758 |
LOTUS | LTS0165267 |
wikiData | Q105139229 |