3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,6,7-triol
| Internal ID | bf09f975-6f69-4cf8-8acd-f20ee9b4f01d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,6,7-triol |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H20O13/c22-5-13-17(29)18(30)19(31)21(34-13)33-12-3-7-11(4-10(25)16(28)14(7)26)32-20(12)6-1-8(23)15(27)9(24)2-6/h1-4,13,17-19,21-22,29-31H,5H2,(H5-,23,24,25,26,27,28)/p+1/t13-,17-,18+,19-,21-/m1/s1 |
| InChI Key | AHZRLDWIGPWRSX-WXPOUNOZSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21O13+ |
| Molecular Weight | 481.40 g/mol |
| Exact Mass | 481.09821572 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,6,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bd255030-8639-11ee-8157-49195fcffb1d.jpg "2D Structure of 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,6,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8136 | 81.36% |
| Caco-2 | - | 0.9038 | 90.38% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4412 | 44.12% |
| OATP2B1 inhibitior | + | 0.5884 | 58.84% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | - | 0.6658 | 66.58% |
| P-glycoprotein substrate | - | 0.8696 | 86.96% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | - | 0.9550 | 95.50% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.8426 | 84.26% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8856 | 88.56% |
| CYP2C8 inhibition | + | 0.6343 | 63.43% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6532 | 65.32% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7332 | 73.32% |
| Skin irritation | - | 0.8047 | 80.47% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.6691 | 66.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3643 | 36.43% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9067 | 90.67% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9185 | 91.85% |
| Acute Oral Toxicity (c) | III | 0.4439 | 44.39% |
| Estrogen receptor binding | + | 0.7366 | 73.66% |
| Androgen receptor binding | + | 0.7261 | 72.61% |
| Thyroid receptor binding | + | 0.5934 | 59.34% |
| Glucocorticoid receptor binding | + | 0.7412 | 74.12% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.7666 | 76.66% |
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 | 99.55% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.68% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.84% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.35% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.22% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.63% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 83.53% | 90.71% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 82.57% | 91.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.07% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.31% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.84% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
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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| There are no matching plants. |
| PubChem | 101192439 |
| LOTUS | LTS0213105 |
| wikiData | Q104912590 |