6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-(2-oxopropyl)furo[3,2-c]pyran-4-one
| Internal ID | ac7e0b50-a37b-46a4-91d4-6a97cc991747 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-(2-oxopropyl)furo[3,2-c]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H22O9/c1-14(27)13-26(33-2)18(9-16-5-8-20(29)22(31)11-16)24-23(35-26)12-17(34-25(24)32)6-3-15-4-7-19(28)21(30)10-15/h3-12,28-31H,13H2,1-2H3 |
| InChI Key | WBJFOHSVLCPQAU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H22O9 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-(2-oxopropyl)furo[3,2-c]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7843cb40-853e-11ee-a694-4183149dd260.jpg "2D Structure of 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-(2-oxopropyl)furo[3,2-c]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9395 | 93.95% |
| Caco-2 | - | 0.8537 | 85.37% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6956 | 69.56% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.8810 | 88.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9304 | 93.04% |
| P-glycoprotein inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein substrate | - | 0.7416 | 74.16% |
| CYP3A4 substrate | + | 0.6023 | 60.23% |
| CYP2C9 substrate | + | 0.6283 | 62.83% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.6595 | 65.95% |
| CYP2C9 inhibition | - | 0.6590 | 65.90% |
| CYP2C19 inhibition | + | 0.5184 | 51.84% |
| CYP2D6 inhibition | - | 0.8212 | 82.12% |
| CYP1A2 inhibition | - | 0.7363 | 73.63% |
| CYP2C8 inhibition | + | 0.7385 | 73.85% |
| CYP inhibitory promiscuity | - | 0.6235 | 62.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4544 | 45.44% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8704 | 87.04% |
| Skin irritation | - | 0.7444 | 74.44% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8293 | 82.93% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5031 | 50.31% |
| skin sensitisation | - | 0.7637 | 76.37% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.4258 | 42.58% |
| Estrogen receptor binding | + | 0.8709 | 87.09% |
| Androgen receptor binding | + | 0.8728 | 87.28% |
| Thyroid receptor binding | + | 0.6059 | 60.59% |
| Glucocorticoid receptor binding | + | 0.8804 | 88.04% |
| Aromatase binding | + | 0.6422 | 64.22% |
| PPAR gamma | + | 0.8115 | 81.15% |
| Honey bee toxicity | - | 0.7821 | 78.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 99.89% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.36% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.70% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.11% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.30% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.41% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.44% | 80.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.39% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.35% | 92.68% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 80.39% | 83.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.27% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.27% | 99.17% |
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 | 72967797 |
| LOTUS | LTS0144335 |
| wikiData | Q104200066 |