5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
| Internal ID | a8a1fe8b-d25e-43d5-891e-1d744bf8a41d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23+,24+,25+,26+,27-,28-/m0/s1 |
| InChI Key | OKTXLUXOQRQVRH-NYAJPGGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H30O14 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/13561e40-853e-11ee-a9db-3d6a9e07d923.jpg "2D Structure of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7097 | 70.97% |
| Caco-2 | - | 0.8802 | 88.02% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6325 | 63.25% |
| OATP2B1 inhibitior | - | 0.5661 | 56.61% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7050 | 70.50% |
| P-glycoprotein inhibitior | - | 0.5116 | 51.16% |
| P-glycoprotein substrate | + | 0.5487 | 54.87% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.9678 | 96.78% |
| CYP2C19 inhibition | - | 0.9581 | 95.81% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8478 | 84.78% |
| CYP2C8 inhibition | + | 0.7969 | 79.69% |
| CYP inhibitory promiscuity | - | 0.7961 | 79.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.5135 | 51.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9371 | 93.71% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9447 | 94.47% |
| Acute Oral Toxicity (c) | III | 0.4639 | 46.39% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.7241 | 72.41% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.7253 | 72.53% |
| Honey bee toxicity | - | 0.6264 | 62.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 | 99.37% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.61% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.16% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.32% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.13% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.79% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 83.41% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.84% | 97.14% |
| PubChem | 101427463 |
| LOTUS | LTS0105906 |
| wikiData | Q105193756 |