delphinidin 3-O-beta-D-glucoside betaine
| Internal ID | 0577d2f5-b54a-4c51-93ce-c3bbe8d084e9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,24-30H,6H2/t15-,17-,18+,19-,21-/m1/s1 |
| InChI Key | XIIACXXCJBZLHS-PEVLUNPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O12 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.59 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| CHEBI:144776 |
| 3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-olate |
| 5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4823 | 48.23% |
| Caco-2 | - | 0.8996 | 89.96% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5935 | 59.35% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5396 | 53.96% |
| P-glycoprotein inhibitior | - | 0.6677 | 66.77% |
| P-glycoprotein substrate | - | 0.8227 | 82.27% |
| CYP3A4 substrate | + | 0.5747 | 57.47% |
| 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 | + | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8038 | 80.38% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3647 | 36.47% |
| Micronuclear | + | 0.5792 | 57.92% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7880 | 78.80% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7442 | 74.42% |
| Androgen receptor binding | + | 0.7115 | 71.15% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7037 | 70.37% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.7107 | 71.07% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6399 | 63.99% |
| 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 | 99.45% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.76% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.93% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.51% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.78% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 89.46% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.12% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.86% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.34% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.26% | 96.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.13% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 165559 |
| LOTUS | LTS0073780 |
| wikiData | Q104252982 |