(2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
| Internal ID | fafc91f1-5fd8-47e6-a4ee-dc13e0699c27 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-6,12,17,20-25,27-30H,7-8H2,1-2H3/t12-,17+,20+,21-,22+,23+/m0/s1 |
| InChI Key | JUTUYETVYPXSNI-MCCOEBRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26O12 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.00 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/15839720-8203-11ee-a491-59a6ec40a8f9.jpg "2D Structure of (2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8854 | 88.54% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6342 | 63.42% |
| P-glycoprotein inhibitior | - | 0.5063 | 50.63% |
| P-glycoprotein substrate | - | 0.7736 | 77.36% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8143 | 81.43% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | - | 0.6313 | 63.13% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9035 | 90.35% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4369 | 43.69% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6115 | 61.15% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.7622 | 76.22% |
| Androgen receptor binding | - | 0.5703 | 57.03% |
| Thyroid receptor binding | + | 0.5329 | 53.29% |
| Glucocorticoid receptor binding | + | 0.5422 | 54.22% |
| Aromatase binding | - | 0.5605 | 56.05% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.7401 | 74.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7522 | 75.22% |
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 | 99.39% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.15% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.51% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.68% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.77% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.08% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.61% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.44% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.94% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.27% | 92.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.06% | 82.38% |
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 | 9983198 |
| LOTUS | LTS0153506 |
| wikiData | Q105135406 |