3-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
| Internal ID | 7165be88-07a6-4f34-9f35-6b250c4ec93a |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 3-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-6,8,16,22-24H,7,9H2,1-2H3,(H,25,26) |
| InChI Key | QPTACLRMSGFDEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b6b8e320-867c-11ee-99d5-1db14bad1613.jpg "2D Structure of 3-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.7124 | 71.24% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7146 | 71.46% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7215 | 72.15% |
| P-glycoprotein inhibitior | - | 0.5766 | 57.66% |
| P-glycoprotein substrate | - | 0.6091 | 60.91% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.7580 | 75.80% |
| CYP2C9 inhibition | - | 0.7107 | 71.07% |
| CYP2C19 inhibition | - | 0.7534 | 75.34% |
| CYP2D6 inhibition | - | 0.8066 | 80.66% |
| CYP1A2 inhibition | + | 0.5214 | 52.14% |
| CYP2C8 inhibition | + | 0.6704 | 67.04% |
| CYP inhibitory promiscuity | - | 0.7563 | 75.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8802 | 88.02% |
| Skin irritation | - | 0.6656 | 66.56% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4859 | 48.59% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7390 | 73.90% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7909 | 79.09% |
| Acute Oral Toxicity (c) | III | 0.4968 | 49.68% |
| Estrogen receptor binding | + | 0.7282 | 72.82% |
| Androgen receptor binding | + | 0.7212 | 72.12% |
| Thyroid receptor binding | - | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | + | 0.7131 | 71.31% |
| Aromatase binding | - | 0.6044 | 60.44% |
| PPAR gamma | + | 0.6507 | 65.07% |
| Honey bee toxicity | - | 0.7699 | 76.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 98.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.12% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.90% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.89% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.91% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.77% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.00% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.36% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 83.30% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.95% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.46% | 92.94% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.02% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.53% | 82.38% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.20% | 96.12% |
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 | 163063571 |
| LOTUS | LTS0091259 |
| wikiData | Q104196071 |