3-[7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
| Internal ID | f57834ab-15af-48a2-8959-982fb40599df |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-[7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O8/c1-11-5-13(23)8-16(24)20(11)17(25)9-22(2)18(26)7-12-6-14(3-4-19(27)28)30-10-15(12)21(22)29/h3-8,15,21,23-24,29H,9-10H2,1-2H3,(H,27,28) |
| InChI Key | KQEHQFKJIGXCAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O8 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d342dd70-85cf-11ee-bb49-6960a1429561.jpg "2D Structure of 3-[7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9425 | 94.25% |
| Caco-2 | - | 0.6694 | 66.94% |
| Blood Brain Barrier | - | 0.5822 | 58.22% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8260 | 82.60% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8900 | 89.00% |
| P-glycoprotein inhibitior | - | 0.6130 | 61.30% |
| P-glycoprotein substrate | - | 0.5196 | 51.96% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.8225 | 82.25% |
| CYP2C9 inhibition | - | 0.5105 | 51.05% |
| CYP2C19 inhibition | - | 0.6375 | 63.75% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.5060 | 50.60% |
| CYP2C8 inhibition | + | 0.6130 | 61.30% |
| CYP inhibitory promiscuity | - | 0.6313 | 63.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | - | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6463 | 64.63% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7841 | 78.41% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6088 | 60.88% |
| Acute Oral Toxicity (c) | I | 0.5036 | 50.36% |
| Estrogen receptor binding | + | 0.7328 | 73.28% |
| Androgen receptor binding | + | 0.7865 | 78.65% |
| Thyroid receptor binding | - | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | + | 0.7042 | 70.42% |
| Aromatase binding | - | 0.5483 | 54.83% |
| PPAR gamma | + | 0.5614 | 56.14% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 98.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.05% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.98% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.12% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.71% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.80% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.49% | 95.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.42% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.19% | 94.80% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.13% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.91% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065395 |
| LOTUS | LTS0218700 |
| wikiData | Q104170511 |