Cyanidin 3-arabinoside cation
| Internal ID | a21fa4f6-bba1-4c50-971f-c976f33dd7a9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1 |
| InChI Key | KUCVMQMKRICXJC-DEYWJSPQSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C20H19O10+ |
| Molecular Weight | 419.40 g/mol |
| Exact Mass | 419.09782180 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| 792868-19-0 |
| Cyanidin 3-O-arabinoside |
| Cyanidin-3-o-arabinoside cation |
| UNII-PHW58C53PO |
| PHW58C53PO |
| Cyanidin-3-O-alpha-arabinopyranoside |
| 1-Benzopyrylium, 3-(arabinosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- |
| (2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol |
| 1-Benzopyrylium, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- |
| 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6551 | 65.51% |
| Caco-2 | - | 0.8460 | 84.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4297 | 42.97% |
| OATP2B1 inhibitior | + | 0.5839 | 58.39% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5723 | 57.23% |
| P-glycoprotein inhibitior | - | 0.6063 | 60.63% |
| P-glycoprotein substrate | - | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.9224 | 92.24% |
| CYP2C19 inhibition | - | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.8966 | 89.66% |
| CYP2C8 inhibition | + | 0.8093 | 80.93% |
| CYP inhibitory promiscuity | - | 0.9158 | 91.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.7034 | 70.34% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4725 | 47.25% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8938 | 89.38% |
| Acute Oral Toxicity (c) | III | 0.5012 | 50.12% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.7113 | 71.13% |
| Thyroid receptor binding | + | 0.5983 | 59.83% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | + | 0.7025 | 70.25% |
| PPAR gamma | + | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.7087 | 70.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.8012 | 80.12% |
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 | 99.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.39% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.33% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.64% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.41% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.65% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.08% | 89.62% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.86% | 96.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.81% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 84.96% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.46% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.66% | 95.83% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.33% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 80.60% | 96.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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