6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethyl]-4-hydroxypyran-2-one
| Internal ID | 27ce5a12-ffc3-4c9e-8729-a7d0f3968c84 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethyl]-4-hydroxypyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H22O10/c1-14(25-23(33)12-17(37-27(25)35)6-2-15-4-8-19(29)21(31)10-15)26-24(34)13-18(38-28(26)36)7-3-16-5-9-20(30)22(32)11-16/h2-14,29-34H,1H3 |
| InChI Key | AVRSGNZNZIKDCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H22O10 |
| Molecular Weight | 518.50 g/mol |
| Exact Mass | 518.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethyl]-4-hydroxypyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bb28c5a0-835a-11ee-973d-ed0dac735d49.jpg "2D Structure of 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-3-[1-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethyl]-4-hydroxypyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8230 | 82.30% |
| Caco-2 | - | 0.8306 | 83.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7715 | 77.15% |
| OATP2B1 inhibitior | + | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8410 | 84.10% |
| P-glycoprotein inhibitior | + | 0.6376 | 63.76% |
| P-glycoprotein substrate | - | 0.9301 | 93.01% |
| CYP3A4 substrate | - | 0.5800 | 58.00% |
| CYP2C9 substrate | + | 0.6303 | 63.03% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8437 | 84.37% |
| CYP2C9 inhibition | - | 0.5819 | 58.19% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.9042 | 90.42% |
| CYP2C8 inhibition | - | 0.8113 | 81.13% |
| CYP inhibitory promiscuity | - | 0.8385 | 83.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8699 | 86.99% |
| Skin irritation | - | 0.5921 | 59.21% |
| Skin corrosion | - | 0.8266 | 82.66% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7106 | 71.06% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6234 | 62.34% |
| skin sensitisation | - | 0.7602 | 76.02% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.8775 | 87.75% |
| Thyroid receptor binding | + | 0.5659 | 56.59% |
| Glucocorticoid receptor binding | + | 0.7301 | 73.01% |
| Aromatase binding | - | 0.5349 | 53.49% |
| PPAR gamma | + | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.9040 | 90.40% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5538 | 55.38% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 99.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.05% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.44% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.94% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.57% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.38% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.97% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.83% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.37% | 91.38% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.21% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.66% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.03% | 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 | 76170132 |
| LOTUS | LTS0062942 |
| wikiData | Q103816478 |