3',5'-Dimethoxy-4',7-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]flavylium
| Internal ID | 9ec9da18-0d8c-4533-b763-7545b2a3f5c0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O |
| InChI | InChI=1S/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/p+1/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 |
| InChI Key | CXOWDWWWNNFRII-IOUFFHECSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C31H37O18+ |
| Molecular Weight | 697.60 g/mol |
| Exact Mass | 697.19798933 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.26 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3',5'-Dimethoxy-4',7-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]flavylium](https://plantaedb.com/storage/docs/compounds/2023/07/c979d1c0-253f-11ee-9df0-3bea71554df6.jpg "2D Structure of 3',5'-Dimethoxy-4',7-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]flavylium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7056 | 70.56% |
| Caco-2 | - | 0.8915 | 89.15% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4282 | 42.82% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8068 | 80.68% |
| P-glycoprotein inhibitior | + | 0.6339 | 63.39% |
| P-glycoprotein substrate | - | 0.6643 | 66.43% |
| CYP3A4 substrate | + | 0.6382 | 63.82% |
| CYP2C9 substrate | - | 0.8079 | 80.79% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.9828 | 98.28% |
| CYP2C9 inhibition | - | 0.9413 | 94.13% |
| CYP2C19 inhibition | - | 0.9284 | 92.84% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9113 | 91.13% |
| CYP2C8 inhibition | + | 0.7463 | 74.63% |
| CYP inhibitory promiscuity | - | 0.8418 | 84.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7090 | 70.90% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.8319 | 83.19% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.5591 | 55.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8440 | 84.40% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9295 | 92.95% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7332 | 73.32% |
| Acute Oral Toxicity (c) | III | 0.6949 | 69.49% |
| Estrogen receptor binding | + | 0.8108 | 81.08% |
| Androgen receptor binding | + | 0.5451 | 54.51% |
| Thyroid receptor binding | + | 0.5240 | 52.40% |
| Glucocorticoid receptor binding | + | 0.6581 | 65.81% |
| Aromatase binding | + | 0.5861 | 58.61% |
| PPAR gamma | + | 0.6027 | 60.27% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6504 | 65.04% |
| Fish aquatic toxicity | + | 0.8310 | 83.10% |
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 | 98.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.42% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.68% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.83% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.72% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.61% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.60% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.86% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.39% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
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compound!
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