5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
| Internal ID | 668c92b1-bcde-480c-8d7b-e182418093bf |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-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=C(C2=O)C(=CC(=C3OC)O)O)C4=CC(=C(C=C4)O)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3OC)O)O)C4=CC(=C(C=C4)O)OC)O)O)O |
| InChI | InChI=1S/C23H24O12/c1-8-15(27)17(29)18(30)23(33-8)35-22-16(28)14-11(25)7-12(26)20(32-3)21(14)34-19(22)9-4-5-10(24)13(6-9)31-2/h4-8,15,17-18,23-27,29-30H,1-3H3/t8-,15-,17+,18-,23-/m0/s1 |
| InChI Key | CCEZJODARJJBDK-DQTIYFOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O12 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/710f6af0-87d8-11ee-ab94-d5f6ce1a3080.jpg "2D Structure of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-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 | + | 0.7908 | 79.08% |
| Caco-2 | - | 0.7990 | 79.90% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.5583 | 55.83% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.8712 | 87.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5741 | 57.41% |
| P-glycoprotein inhibitior | - | 0.4291 | 42.91% |
| P-glycoprotein substrate | - | 0.6280 | 62.80% |
| CYP3A4 substrate | + | 0.5929 | 59.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.9748 | 97.48% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | + | 0.7103 | 71.03% |
| CYP inhibitory promiscuity | - | 0.6067 | 60.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7841 | 78.41% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.5565 | 55.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6591 | 65.91% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8298 | 82.98% |
| Acute Oral Toxicity (c) | II | 0.4554 | 45.54% |
| Estrogen receptor binding | + | 0.8027 | 80.27% |
| Androgen receptor binding | + | 0.6202 | 62.02% |
| Thyroid receptor binding | + | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | + | 0.7865 | 78.65% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | + | 0.6529 | 65.29% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.9209 | 92.09% |
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 | 99.13% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.85% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.61% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.29% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.97% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.48% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.94% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.71% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 82.57% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.18% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
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 | 162897555 |
| LOTUS | LTS0182974 |
| wikiData | Q105102214 |