[(2S,3R,4S,5S,6R)-6-[[(2R,3R,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | be4dd80a-11d8-48a3-aa71-a9b9f5b6035c |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H](C([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC |
InChI | InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28+,29+,32-,33-,34-,35?,36-,37+,38+,39-,40-,42+,43+,44+/m0/s1 |
InChI Key | DIZCGGRSLSQEOO-RNOPXSFKSA-O |
Popularity | 0 references in papers |
Molecular Formula | C44H51O24+ |
Molecular Weight | 963.90 g/mol |
Exact Mass | 963.27702749 g/mol |
Topological Polar Surface Area (TPSA) | 364.00 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 | 99.84% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.07% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.65% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.50% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 95.27% | 90.71% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.93% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.23% | 91.49% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.02% | 92.94% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.11% | 99.15% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.05% | 89.62% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.29% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.39% | 94.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.88% | 92.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.12% | 85.14% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.02% | 90.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.17% | 86.92% |
CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.56% | 92.38% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
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.
Solanum tuberosum |
PubChem | 163189650 |
LOTUS | LTS0128392 |
wikiData | Q104981861 |