(2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 7199fac5-b099-4983-bbfd-8a92dc20d794 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O11/c1-9-18(26)20(28)21(29)23(32-9)34-17-8-12-13(25)6-11(24)7-14(12)33-22(17)10-4-15(30-2)19(27)16(5-10)31-3/h4-9,18,20-21,23,26,28-29H,1-3H3,(H2-,24,25,27)/p+1/t9-,18-,20+,21-,23-/m0/s1 |
| InChI Key | IBKIPCPWNULPMQ-CZDXPKECSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C23H25O11+ |
| Molecular Weight | 477.40 g/mol |
| Exact Mass | 477.13968661 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/18c6b7b0-860c-11ee-8928-0f3a5c091a62.jpg "2D Structure of (2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5542 | 55.42% |
| Caco-2 | - | 0.7820 | 78.20% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4346 | 43.46% |
| OATP2B1 inhibitior | - | 0.5617 | 56.17% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.8964 | 89.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6364 | 63.64% |
| P-glycoprotein inhibitior | - | 0.4387 | 43.87% |
| P-glycoprotein substrate | - | 0.6105 | 61.05% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 0.8109 | 81.09% |
| CYP2D6 substrate | - | 0.8088 | 80.88% |
| CYP3A4 inhibition | - | 0.9018 | 90.18% |
| CYP2C9 inhibition | - | 0.9553 | 95.53% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.7711 | 77.11% |
| CYP2C8 inhibition | + | 0.7754 | 77.54% |
| CYP inhibitory promiscuity | - | 0.6281 | 62.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8301 | 83.01% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5707 | 57.07% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8575 | 85.75% |
| Acute Oral Toxicity (c) | III | 0.4890 | 48.90% |
| Estrogen receptor binding | + | 0.7794 | 77.94% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.6495 | 64.95% |
| PPAR gamma | + | 0.6844 | 68.44% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 | 98.82% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.59% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.23% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.63% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.54% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.17% | 97.36% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 91.57% | 89.32% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.21% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.97% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.19% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.95% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.26% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.24% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.91% | 97.31% |
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 | 163191020 |
| LOTUS | LTS0191771 |
| wikiData | Q105036552 |