2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Internal ID | c7efa80b-5be0-4fc2-8f4c-9863b8052f8a |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
SMILES (Canonical) | C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
InChI | InChI=1S/C26H28O15/c27-6-16-20(33)22(35)23(36)25(40-16)18-15(41-26-24(37)19(32)12(31)7-38-26)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,12,16,19-20,22-29,31-37H,6-7H2/t12-,16+,19-,20+,22-,23+,24+,25-,26-/m0/s1 |
InChI Key | ULWMURRUKFUJTH-PFQKTMGTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H28O15 |
Molecular Weight | 580.50 g/mol |
Exact Mass | 580.14282018 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | -1.90 |
There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 2D Structure of 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/92885a60-8620-11ee-affd-8d86ac2d0be0.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 | 99.89% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.26% | 89.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 95.22% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.88% | 94.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.11% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.05% | 99.15% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.00% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.57% | 97.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.66% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.78% | 90.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.90% | 85.14% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.16% | 95.83% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.41% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.02% | 96.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.21% | 95.78% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.76% | 80.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
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.
Gypsophila repens |
PubChem | 16724596 |
LOTUS | LTS0250771 |
wikiData | Q105275391 |