6-Hydroxy-7-methoxy-2-[(4-methoxyphenyl)methylidene]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
| Internal ID | cf852fed-afa4-4e4c-82ba-8775ae771e8f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | 6-hydroxy-7-methoxy-2-[(4-methoxyphenyl)methylidene]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C=C2C(=O)C3=C(C=C(C(=C3O2)OC)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C=C2C(=O)C3=C(C=C(C(=C3O2)OC)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)7-14-17(26)16-13(8-12(25)21(31-2)22(16)32-14)33-23-20(29)19(28)18(27)15(9-24)34-23/h3-8,15,18-20,23-25,27-29H,9H2,1-2H3 |
| InChI Key | XHFZRZHUGLAKRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O11 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-7-methoxy-2-[(4-methoxyphenyl)methylidene]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/bb4bcd30-858f-11ee-a3fc-8f19d50214ef.jpg "2D Structure of 6-Hydroxy-7-methoxy-2-[(4-methoxyphenyl)methylidene]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7527 | 75.27% |
| Caco-2 | - | 0.8576 | 85.76% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6507 | 65.07% |
| OATP2B1 inhibitior | - | 0.7036 | 70.36% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.5183 | 51.83% |
| P-glycoprotein substrate | - | 0.8735 | 87.35% |
| CYP3A4 substrate | + | 0.6113 | 61.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.6850 | 68.50% |
| CYP2D6 inhibition | - | 0.8304 | 83.04% |
| CYP1A2 inhibition | - | 0.8272 | 82.72% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6164 | 61.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6215 | 62.15% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8669 | 86.69% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4090 | 40.90% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8149 | 81.49% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.5209 | 52.09% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.5957 | 59.57% |
| Aromatase binding | - | 0.4898 | 48.98% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.7770 | 77.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 | 99.53% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.32% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.36% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.70% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.02% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.89% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.57% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.93% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.91% | 99.15% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.12% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.35% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.35% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
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| PubChem | 163081535 |
| LOTUS | LTS0007712 |
| wikiData | Q104200981 |