3-[[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 4a6bf160-98f3-4503-8411-a174aa74dba1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides |
| IUPAC Name | 3-[[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29+,30+,31-,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,46+,47-,48-,49-,50-/m1/s1 |
| InChI Key | NXTHTMNXJOEVLR-JHBYNAJCSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C50H57O30+ |
| Molecular Weight | 1138.00 g/mol |
| Exact Mass | 1137.29346540 g/mol |
| Topological Polar Surface Area (TPSA) | 468.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c1c1ad40-824b-11ee-86b8-effefa601dca.jpg "2D Structure of 3-[[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid")
| 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 | 99.88% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.85% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.34% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.80% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.57% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.71% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.70% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.54% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.94% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.51% | 95.83% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.26% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.49% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.64% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.20% | 86.92% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.15% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.63% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.60% | 95.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.64% | 92.32% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.53% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.91% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.49% | 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.
| Arabidopsis thaliana |
| PubChem | 163191928 |
| LOTUS | LTS0253769 |
| wikiData | Q23462702 |