3-[2-(3,4-Dihydroxyphenyl)-1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
| Internal ID | 6f381f15-53e0-4660-bf1b-1308c226e6b9 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[2-(3,4-dihydroxyphenyl)-1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC2=CC(=C(C(=O)O2)C(=CC3=CC(=C(C=C3)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=CC2=CC(=C(C(=O)O2)C(=CC3=CC(=C(C=C3)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4)O)O)O |
| InChI | InChI=1S/C33H20O13/c34-20-5-2-14(8-22(20)36)1-4-16-10-26(40)29(32(42)44-16)19(7-15-3-6-21(35)23(37)9-15)27-13-28-30(33(43)45-27)17-11-24(38)25(39)12-18(17)31(41)46-28/h1-13,34-40H |
| InChI Key | CZNFRXIZUQPRDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H20O13 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2-(3,4-Dihydroxyphenyl)-1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9c6c4e30-8283-11ee-b250-2be57d3d24e1.jpg "2D Structure of 3-[2-(3,4-Dihydroxyphenyl)-1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | - | 0.8890 | 88.90% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6831 | 68.31% |
| OATP2B1 inhibitior | + | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9819 | 98.19% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7360 | 73.60% |
| P-glycoprotein inhibitior | + | 0.6365 | 63.65% |
| P-glycoprotein substrate | - | 0.6602 | 66.02% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.8053 | 80.53% |
| CYP2C9 inhibition | + | 0.8020 | 80.20% |
| CYP2C19 inhibition | + | 0.5781 | 57.81% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.7982 | 79.82% |
| CYP2C8 inhibition | + | 0.5655 | 56.55% |
| CYP inhibitory promiscuity | - | 0.7285 | 72.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6042 | 60.42% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7901 | 79.01% |
| Skin irritation | - | 0.5168 | 51.68% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7396 | 73.96% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.6456 | 64.56% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8780 | 87.80% |
| Acute Oral Toxicity (c) | II | 0.4965 | 49.65% |
| Estrogen receptor binding | + | 0.7628 | 76.28% |
| Androgen receptor binding | + | 0.9377 | 93.77% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.7195 | 71.95% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7811 | 78.11% |
| Honey bee toxicity | - | 0.7642 | 76.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.72% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.81% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.73% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.59% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.98% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.45% | 80.78% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.02% | 96.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.55% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.54% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
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 | 76213997 |
| LOTUS | LTS0066020 |
| wikiData | Q103818210 |