[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
Internal ID | 524ae119-ee70-4a94-b12e-7c12f5668426 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)O |
InChI | InChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20-,22-,23+,24-,25-,26+,27-,28+,29+/m0/s1 |
InChI Key | WXBYVUCALCQKLS-WTQFHVBFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H32O15 |
Molecular Weight | 620.60 g/mol |
Exact Mass | 620.17412031 g/mol |
Topological Polar Surface Area (TPSA) | 231.00 Ų |
XlogP | -0.20 |
There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate 2D Structure of [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b4a74bc0-8493-11ee-bfce-61a3fb78a5df.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 | 99.57% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.28% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.31% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.58% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.80% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.39% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.38% | 94.73% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.60% | 99.15% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.71% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.94% | 95.78% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.59% | 86.92% |
CHEMBL3194 | P02766 | Transthyretin | 85.85% | 90.71% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.27% | 81.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.17% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.50% | 95.64% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.81% | 94.80% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.71% | 92.50% |
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.
Scoparia dulcis |
PubChem | 163029481 |
LOTUS | LTS0214644 |
wikiData | Q105314508 |