3-[(3,4-Dihydroxyphenyl)methylidene]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
| Internal ID | 742e9ef5-2bd1-40ba-bf35-8c90fb1b403f |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[(3,4-dihydroxyphenyl)methylidene]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one |
| SMILES (Canonical) | CC1(C(=CC2=CC(=C(C=C2)O)O)C3=C(O1)C=C(OC3=O)C=CC4=CC(=C(C=C4)O)OC)OC |
| SMILES (Isomeric) | CC1(C(=CC2=CC(=C(C=C2)O)O)C3=C(O1)C=C(OC3=O)C=CC4=CC(=C(C=C4)O)OC)OC |
| InChI | InChI=1S/C25H22O8/c1-25(31-3)17(10-15-6-8-18(26)20(28)11-15)23-22(33-25)13-16(32-24(23)29)7-4-14-5-9-19(27)21(12-14)30-2/h4-13,26-28H,1-3H3 |
| InChI Key | XCJITIROISCLRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O8 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[(3,4-Dihydroxyphenyl)methylidene]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8a6c7800-8657-11ee-ac53-7be86ddc59ea.jpg "2D Structure of 3-[(3,4-Dihydroxyphenyl)methylidene]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9387 | 93.87% |
| Caco-2 | - | 0.6592 | 65.92% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6987 | 69.87% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8623 | 86.23% |
| P-glycoprotein inhibitior | + | 0.8169 | 81.69% |
| P-glycoprotein substrate | - | 0.7733 | 77.33% |
| CYP3A4 substrate | + | 0.6232 | 62.32% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | + | 0.5985 | 59.85% |
| CYP2C9 inhibition | - | 0.8011 | 80.11% |
| CYP2C19 inhibition | + | 0.7941 | 79.41% |
| CYP2D6 inhibition | - | 0.8095 | 80.95% |
| CYP1A2 inhibition | - | 0.6694 | 66.94% |
| CYP2C8 inhibition | + | 0.8285 | 82.85% |
| CYP inhibitory promiscuity | + | 0.6894 | 68.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6061 | 60.61% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8627 | 86.27% |
| Skin irritation | - | 0.7126 | 71.26% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7672 | 76.72% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.7776 | 77.76% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5713 | 57.13% |
| Acute Oral Toxicity (c) | II | 0.4915 | 49.15% |
| Estrogen receptor binding | + | 0.9142 | 91.42% |
| Androgen receptor binding | + | 0.8592 | 85.92% |
| Thyroid receptor binding | + | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | + | 0.8949 | 89.49% |
| Aromatase binding | + | 0.6914 | 69.14% |
| PPAR gamma | + | 0.7605 | 76.05% |
| Honey bee toxicity | - | 0.7714 | 77.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 99.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.63% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 95.91% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.90% | 94.45% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 94.31% | 83.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.19% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.03% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.54% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.63% | 80.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.42% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.21% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.10% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.26% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.68% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73058594 |
| LOTUS | LTS0154534 |
| wikiData | Q104200840 |