Myricetin 3-O-beta-D-galactoside 6''-O-gallate
| Internal ID | f010526a-2a84-4adb-82b5-ad1dbeb6deb3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21+,23+,24-,28+/m1/s1 |
| InChI Key | FOMYLMGOSTVYEE-LEENXRGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O17 |
| Molecular Weight | 632.50 g/mol |
| Exact Mass | 632.10134929 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 6 |
| AKOS040734734 |
| Myricetin 3-O-beta-D-galactoside 6''-O-gallate |
| 56317-08-9 |
| NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6055 | 60.55% |
| Caco-2 | - | 0.9045 | 90.45% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6349 | 63.49% |
| OATP2B1 inhibitior | - | 0.5539 | 55.39% |
| OATP1B1 inhibitior | + | 0.7402 | 74.02% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4904 | 49.04% |
| P-glycoprotein inhibitior | + | 0.6444 | 64.44% |
| P-glycoprotein substrate | - | 0.6476 | 64.76% |
| CYP3A4 substrate | + | 0.6398 | 63.98% |
| CYP2C9 substrate | - | 0.6458 | 64.58% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.9087 | 90.87% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.9330 | 93.30% |
| CYP2C8 inhibition | + | 0.8697 | 86.97% |
| CYP inhibitory promiscuity | - | 0.8642 | 86.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6994 | 69.94% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8681 | 86.81% |
| Skin irritation | - | 0.8191 | 81.91% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3909 | 39.09% |
| Micronuclear | + | 0.7292 | 72.92% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9218 | 92.18% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.9407 | 94.07% |
| Acute Oral Toxicity (c) | III | 0.4217 | 42.17% |
| Estrogen receptor binding | + | 0.7602 | 76.02% |
| Androgen receptor binding | + | 0.7376 | 73.76% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | + | 0.6078 | 60.78% |
| Aromatase binding | - | 0.4854 | 48.54% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9242 | 92.42% |
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 | 99.46% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 99.01% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.63% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.39% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.50% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.32% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.07% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.14% | 83.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.41% | 94.42% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.54% | 80.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.04% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.90% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.89% | 92.50% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 81.55% | 91.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
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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| PubChem | 5319985 |
| NPASS | NPC210632 |
| LOTUS | LTS0176293 |
| wikiData | Q104998836 |