3-[2-(3,4-Dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
| Internal ID | fea0330b-c121-4f10-852d-793427119aaf |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3 |
| InChI Key | LDTVSIZNVSZWDV-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 3.00 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2-(3,4-Dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ffe85c70-865c-11ee-a6fa-f1ca47b47c2d.jpg "2D Structure of 3-[2-(3,4-Dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8706 | 87.06% |
| Caco-2 | - | 0.8258 | 82.58% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8098 | 80.98% |
| OATP2B1 inhibitior | - | 0.7092 | 70.92% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8289 | 82.89% |
| P-glycoprotein inhibitior | + | 0.6929 | 69.29% |
| P-glycoprotein substrate | - | 0.7687 | 76.87% |
| CYP3A4 substrate | + | 0.6317 | 63.17% |
| CYP2C9 substrate | + | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.8687 | 86.87% |
| CYP2C9 inhibition | - | 0.6452 | 64.52% |
| CYP2C19 inhibition | + | 0.5700 | 57.00% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8947 | 89.47% |
| CYP2C8 inhibition | + | 0.7956 | 79.56% |
| CYP inhibitory promiscuity | - | 0.5185 | 51.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7377 | 73.77% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8536 | 85.36% |
| Acute Oral Toxicity (c) | III | 0.5118 | 51.18% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.7811 | 78.11% |
| Thyroid receptor binding | + | 0.5900 | 59.00% |
| Glucocorticoid receptor binding | + | 0.8586 | 85.86% |
| Aromatase binding | - | 0.5302 | 53.02% |
| PPAR gamma | + | 0.6990 | 69.90% |
| Honey bee toxicity | - | 0.7676 | 76.76% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 99.31% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.89% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.42% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.20% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 94.03% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.34% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.09% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.74% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.95% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.73% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.05% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.77% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.28% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.57% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76211550 |
| LOTUS | LTS0059217 |
| wikiData | Q104170852 |