CID 163188064
| Internal ID | 14198da3-c64d-4db1-b0cb-d0d915445a07 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 5-O-p-coumaroyl glycosides > Anthocyanidin 5-O-6-p-coumaroyl glycosides |
| IUPAC Name | [(3S,4S,6S)-6-[2-[3-[(2S,4S,5S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC4=[O+]C(=C(C=C34)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=CC(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=CC4=[O+]C(=C(C=C34)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O[C@H]7C([C@H]([C@@H](C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C51H52O27/c52-17-34-39(61)42(64)45(67)51(76-34)75-33-16-24-30(14-23(53)15-31(24)73-49-46(68)43(65)40(62)35(77-49)18-70-37(59)9-3-20-1-6-25(54)28(57)11-20)72-48(33)22-5-8-27(56)32(13-22)74-50-47(69)44(66)41(63)36(78-50)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h1-16,34-36,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34?,35?,36?,39-,40-,41-,42?,43+,44+,45?,46?,47?,49-,50-,51-/m1/s1 |
| InChI Key | FRDGOYDIONPUGI-IZSGTEIOSA-O |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H53O27+ |
| Molecular Weight | 1097.90 g/mol |
| Exact Mass | 1097.27742141 g/mol |
| Topological Polar Surface Area (TPSA) | 433.00 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 | 99.41% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.48% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.80% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.48% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 94.01% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.56% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.78% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.99% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.64% | 89.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.12% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.92% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.53% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.91% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.82% | 80.78% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.42% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.03% | 92.94% |
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.
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| There are no matching plants. |
| PubChem | 163188064 |
| LOTUS | LTS0208638 |
| wikiData | Q105000106 |