6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
| Internal ID | abac4815-5eed-42ef-bea7-2aa7885bb469 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-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)O)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)O)OC |
| InChI | InChI=1S/C24H20O8/c1-24(30-2)16(9-14-5-8-18(26)20(28)11-14)22-21(32-24)12-15(31-23(22)29)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-28H,1-2H3 |
| InChI Key | RNGFLTFOEGMRRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H20O8 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/a7c05770-862e-11ee-bb67-09c77ca0fd67.jpg "2D Structure of 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9414 | 94.14% |
| Caco-2 | - | 0.6960 | 69.60% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7380 | 73.80% |
| OATP2B1 inhibitior | + | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8132 | 81.32% |
| P-glycoprotein inhibitior | + | 0.7177 | 71.77% |
| P-glycoprotein substrate | - | 0.8446 | 84.46% |
| CYP3A4 substrate | + | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | + | 0.7131 | 71.31% |
| CYP2C9 inhibition | - | 0.6160 | 61.60% |
| CYP2C19 inhibition | + | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.7068 | 70.68% |
| CYP1A2 inhibition | - | 0.6149 | 61.49% |
| CYP2C8 inhibition | + | 0.7610 | 76.10% |
| CYP inhibitory promiscuity | + | 0.7441 | 74.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8136 | 81.36% |
| Skin irritation | - | 0.6981 | 69.81% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8001 | 80.01% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5469 | 54.69% |
| skin sensitisation | - | 0.7393 | 73.93% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5261 | 52.61% |
| Acute Oral Toxicity (c) | II | 0.4422 | 44.22% |
| Estrogen receptor binding | + | 0.9211 | 92.11% |
| Androgen receptor binding | + | 0.8904 | 89.04% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | + | 0.8971 | 89.71% |
| Aromatase binding | + | 0.7432 | 74.32% |
| PPAR gamma | + | 0.8082 | 80.82% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 99.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.29% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 94.24% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.25% | 89.00% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 91.63% | 83.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.31% | 96.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.81% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.67% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.77% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.62% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.75% | 92.68% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.11% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73021711 |
| LOTUS | LTS0037252 |
| wikiData | Q104196772 |