5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
| Internal ID | 6d6e70c6-6a4b-4d08-b27f-d44dd783355f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)OC)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)OC)O)O)O)O |
| InChI | InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-13(30-2)11(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19-,22-/m0/s1 |
| InChI Key | OCCFBKKDYQITFW-KEXGRDQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/79c133c0-85ae-11ee-8515-8db78cd0bec2.jpg "2D Structure of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7980 | 79.80% |
| Caco-2 | - | 0.7665 | 76.65% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6676 | 66.76% |
| OATP2B1 inhibitior | + | 0.5846 | 58.46% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6918 | 69.18% |
| P-glycoprotein inhibitior | - | 0.4937 | 49.37% |
| P-glycoprotein substrate | + | 0.5119 | 51.19% |
| CYP3A4 substrate | + | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.6056 | 60.56% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7268 | 72.68% |
| CYP2C8 inhibition | + | 0.8997 | 89.97% |
| CYP inhibitory promiscuity | - | 0.5508 | 55.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8137 | 81.37% |
| Skin irritation | - | 0.6906 | 69.06% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6248 | 62.48% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8158 | 81.58% |
| Acute Oral Toxicity (c) | III | 0.4825 | 48.25% |
| Estrogen receptor binding | + | 0.7389 | 73.89% |
| Androgen receptor binding | + | 0.6374 | 63.74% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.7463 | 74.63% |
| Aromatase binding | - | 0.4949 | 49.49% |
| PPAR gamma | + | 0.6534 | 65.34% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9150 | 91.50% |
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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.85% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.54% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.15% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.85% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.10% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.58% | 85.14% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.27% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.20% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.64% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.82% | 95.53% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.73% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.56% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.06% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
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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| PubChem | 162974607 |
| LOTUS | LTS0210282 |
| wikiData | Q105189284 |