malvidin 3-O-rutinoside
Internal ID | 5bf749d3-b27e-44ff-9d41-ee1ccf624569 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxymethyl]oxan-2-yl]oxychromen-7-one |
SMILES (Canonical) | CC1CC(C(C(C1O)O)O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O |
SMILES (Isomeric) | C[C@@H]1C[C@H]([C@@H]([C@@H]([C@H]1O)O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O |
InChI | InChI=1S/C30H36O15/c1-11-4-19(24(35)26(37)22(11)33)42-10-21-25(36)27(38)28(39)30(45-21)44-20-9-14-15(32)7-13(31)8-16(14)43-29(20)12-5-17(40-2)23(34)18(6-12)41-3/h5-9,11,19,21-22,24-28,30,32-39H,4,10H2,1-3H3/t11-,19-,21-,22+,24+,25-,26-,27+,28-,30-/m1/s1 |
InChI Key | KKDMZZAUAIZTFK-DKJRWSDTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H36O15 |
Molecular Weight | 636.60 g/mol |
Exact Mass | 636.20542044 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | -1.80 |
There are no found synonyms. |
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 | 99.34% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.91% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.01% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.90% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.57% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.94% | 99.17% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.44% | 92.94% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.65% | 96.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.48% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.49% | 96.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.25% | 99.15% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.11% | 94.80% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.70% | 96.21% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.47% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.15% | 97.36% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
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.
Ribes nigrum |
PubChem | 90657906 |
LOTUS | LTS0232034 |
wikiData | Q104390923 |