(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
| Internal ID | 3924922f-b556-4a89-9314-e3b12759effd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O10/c1-9-19(26)20(27)21(28)22(30-9)31-11-6-13(24)18-14(25)8-16(32-17(18)7-11)10-3-4-15(29-2)12(23)5-10/h3-7,9,16,19-24,26-28H,8H2,1-2H3/t9-,16-,19-,20-,21+,22-/m0/s1 |
| InChI Key | SVQOEFMFPWOSRE-ZHYQWURXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O10 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/26d67260-85aa-11ee-a1e0-155b81fcbfba.jpg "2D Structure of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6429 | 64.29% |
| Caco-2 | - | 0.7983 | 79.83% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6699 | 66.99% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.9574 | 95.74% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6980 | 69.80% |
| P-glycoprotein inhibitior | - | 0.6898 | 68.98% |
| P-glycoprotein substrate | - | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.5830 | 58.30% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.7969 | 79.69% |
| CYP2D6 inhibition | - | 0.7492 | 74.92% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | + | 0.5080 | 50.80% |
| CYP inhibitory promiscuity | - | 0.6193 | 61.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.7380 | 73.80% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3814 | 38.14% |
| Micronuclear | + | 0.8659 | 86.59% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9268 | 92.68% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4560 | 45.60% |
| Acute Oral Toxicity (c) | III | 0.5201 | 52.01% |
| Estrogen receptor binding | + | 0.7917 | 79.17% |
| Androgen receptor binding | - | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.5769 | 57.69% |
| Glucocorticoid receptor binding | + | 0.6605 | 66.05% |
| Aromatase binding | - | 0.5473 | 54.73% |
| PPAR gamma | + | 0.7423 | 74.23% |
| Honey bee toxicity | - | 0.7326 | 73.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.8510 | 85.10% |
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 | 98.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.22% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.09% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.88% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.84% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.47% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.34% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.64% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.52% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.90% | 95.78% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.69% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.67% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.09% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.07% | 92.94% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.90% | 82.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.79% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.30% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.33% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 80.84% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
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 | 154496726 |
| LOTUS | LTS0150972 |
| wikiData | Q105262379 |