7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
| Internal ID | 43c02568-f609-4565-9f52-a1547e255c8f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one |
| SMILES (Canonical) | COC1C(OC(C(C1O)O)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)CO |
| SMILES (Isomeric) | COC1C(OC(C(C1O)O)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)CO |
| InChI | InChI=1S/C23H24O10/c1-29-16-7-13-15(31-10-14(19(13)26)11-3-5-12(25)6-4-11)8-17(16)32-23-21(28)20(27)22(30-2)18(9-24)33-23/h3-8,10,18,20-25,27-28H,9H2,1-2H3 |
| InChI Key | WIHCHZWZYVWBDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O10 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-34-dihydroxy-6-hydroxymethyl-5-methoxyoxan-2-yloxy-3-4-hydroxyphenyl-6-methoxychromen-4-one.jpg "2D Structure of 7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6536 | 65.36% |
| Caco-2 | - | 0.7993 | 79.93% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 0.8392 | 83.92% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7681 | 76.81% |
| P-glycoprotein inhibitior | - | 0.4579 | 45.79% |
| P-glycoprotein substrate | - | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.6501 | 65.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.6869 | 68.69% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.8415 | 84.15% |
| CYP2C8 inhibition | + | 0.6672 | 66.72% |
| CYP inhibitory promiscuity | - | 0.5527 | 55.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5457 | 54.57% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5673 | 56.73% |
| skin sensitisation | - | 0.9180 | 91.80% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7655 | 76.55% |
| Acute Oral Toxicity (c) | III | 0.6268 | 62.68% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | + | 0.7836 | 78.36% |
| Thyroid receptor binding | + | 0.5842 | 58.42% |
| Glucocorticoid receptor binding | + | 0.7160 | 71.60% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.7856 | 78.56% |
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 | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.47% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.42% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.88% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.36% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.39% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.32% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.99% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.71% | 83.82% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.32% | 95.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.46% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065006 |
| LOTUS | LTS0237609 |
| wikiData | Q104200245 |