Delphinidin 3-(6''-malonylglucoside)-5-malonylglucoside
| Internal ID | 9eca47b2-6130-46c2-a1d4-f2720d631b38 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | 3-[[(3S,4S,6S)-6-[3-[(2S,5S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O |
| InChI | InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1/t18?,19?,25-,26-,27+,28?,29?,30?,32-,33-/m1/s1 |
| InChI Key | YUUVWWMPUDXXPV-ZPVYDSMFSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C33H35O23+ |
| Molecular Weight | 799.60 g/mol |
| Exact Mass | 799.15691236 g/mol |
| Topological Polar Surface Area (TPSA) | 367.00 Ų |
| XlogP | 0.00 |
| LMPK12010296 |
| 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 | 93.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.76% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.46% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.44% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.42% | 83.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.04% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.58% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 85.37% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.71% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.64% | 97.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.59% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.75% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.52% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.07% | 95.56% |
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.
| Cichorium intybus |
| PubChem | 44256901 |
| LOTUS | LTS0111246 |
| wikiData | Q105364987 |