cyanidin 3-O-beta-D-galactoside betaine
| Internal ID | c2c28886-e45d-401c-8c7f-db04d21a2509 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/t16-,17+,18+,19-,21-/m1/s1 |
| InChI Key | KKJMOABHCCNIEF-WVXKDWSHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| 2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-hydroxychromenium-5-olate |
| cyanidin 3-O-beta-D-galactose |
| CHEBI:71515 |
| cyanidin-3-O-beta-D-galactoside |
| Q27139673 |
| 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4823 | 48.23% |
| Caco-2 | - | 0.8913 | 89.13% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5915 | 59.15% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6321 | 63.21% |
| P-glycoprotein inhibitior | - | 0.7089 | 70.89% |
| P-glycoprotein substrate | - | 0.8681 | 86.81% |
| CYP3A4 substrate | + | 0.5887 | 58.87% |
| CYP2C9 substrate | - | 0.6709 | 67.09% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | + | 0.6774 | 67.74% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7948 | 79.48% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5318 | 53.18% |
| Micronuclear | + | 0.5792 | 57.92% |
| Hepatotoxicity | - | 0.7571 | 75.71% |
| skin sensitisation | - | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7533 | 75.33% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.7229 | 72.29% |
| Thyroid receptor binding | + | 0.5272 | 52.72% |
| Glucocorticoid receptor binding | + | 0.6835 | 68.35% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | + | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.7109 | 71.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6499 | 64.99% |
| Fish aquatic toxicity | + | 0.6803 | 68.03% |
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 | 99.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.45% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.64% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.18% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.52% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.94% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.57% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.60% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 85.31% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.29% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.27% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.25% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 176458 |
| LOTUS | LTS0256007 |
| wikiData | Q76084447 |