5-Hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
| Internal ID | 7d217ae4-6dc7-4128-86aa-9c64ea579876 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 5-hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)COC)O)C(=O)CC(O2)C4=CC=C(C=C4)OC |
| SMILES (Isomeric) | CC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)COC)O)C(=O)CC(O2)C4=CC=C(C=C4)OC |
| InChI | InChI=1S/C25H30O11/c1-11-23(36-25-22(31)21(30)20(29)17(9-26)35-25)14(10-32-2)19(28)18-15(27)8-16(34-24(11)18)12-4-6-13(33-3)7-5-12/h4-7,16-17,20-22,25-26,28-31H,8-10H2,1-3H3 |
| InChI Key | IKCBFHPONQNEIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O11 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/ead78b00-86df-11ee-a453-9f5654e32dad.jpg "2D Structure of 5-Hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8187 | 81.87% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5972 | 59.72% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8520 | 85.20% |
| P-glycoprotein inhibitior | - | 0.5137 | 51.37% |
| P-glycoprotein substrate | - | 0.7696 | 76.96% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.9400 | 94.00% |
| CYP2C9 inhibition | - | 0.8868 | 88.68% |
| CYP2C19 inhibition | - | 0.9071 | 90.71% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.5401 | 54.01% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | - | 0.8454 | 84.54% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3864 | 38.64% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6894 | 68.94% |
| skin sensitisation | - | 0.9095 | 90.95% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.6448 | 64.48% |
| Estrogen receptor binding | + | 0.8613 | 86.13% |
| Androgen receptor binding | + | 0.5928 | 59.28% |
| Thyroid receptor binding | + | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | + | 0.6751 | 67.51% |
| Aromatase binding | + | 0.6305 | 63.05% |
| PPAR gamma | + | 0.8019 | 80.19% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7978 | 79.78% |
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 | 98.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.77% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.43% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.64% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.22% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.12% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.04% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.50% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.84% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.33% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.09% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.71% | 94.45% |
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 | 73817566 |
| LOTUS | LTS0197337 |
| wikiData | Q105114282 |