(2S,3R,4R,5R)-2-[(2S,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Internal ID | f2847f49-5654-41cd-8dd7-6aa56e011638 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
IUPAC Name | (2S,3R,4R,5R)-2-[(2S,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
SMILES (Canonical) | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)O)O)O |
InChI | InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19+,20-,21+,22+,23-,25+,26+,27-/m1/s1 |
InChI Key | PYUGATAPBPHGFK-PXDODZHWSA-O |
Popularity | 0 references in papers |
Molecular Formula | C27H31O15+ |
Molecular Weight | 595.50 g/mol |
Exact Mass | 595.16629528 g/mol |
Topological Polar Surface Area (TPSA) | 229.00 Ų |
XlogP | 0.00 |
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 | 99.47% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.92% | 94.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.40% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.92% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.35% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.32% | 89.62% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.51% | 86.33% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.23% | 99.15% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.00% | 95.83% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.67% | 97.36% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.02% | 90.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.93% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.57% | 92.62% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.83% | 94.75% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.96% | 95.78% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.46% | 88.48% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.99% | 97.28% |
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.
Aralia cordata |
PubChem | 163188513 |
LOTUS | LTS0190845 |
wikiData | Q105216786 |