(8-hydroxy-7-methyl-6-oxo-3-prop-1-enyl-8,8a-dihydro-1H-isochromen-7-yl) 4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | 35c5553e-4145-442a-9731-7ad16f9b603a |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (8-hydroxy-7-methyl-6-oxo-3-prop-1-enyl-8,8a-dihydro-1H-isochromen-7-yl) 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h5-10,16,20,23,25H,11H2,1-4H3 |
| InChI Key | DYYRAKRVBIKBMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.5388 | 53.88% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7106 | 71.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8111 | 81.11% |
| P-glycoprotein inhibitior | + | 0.6362 | 63.62% |
| P-glycoprotein substrate | - | 0.5421 | 54.21% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.8312 | 83.12% |
| CYP2C9 inhibition | - | 0.5107 | 51.07% |
| CYP2C19 inhibition | - | 0.5172 | 51.72% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | + | 0.6694 | 66.94% |
| CYP2C8 inhibition | + | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | - | 0.6097 | 60.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.7209 | 72.09% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.7695 | 76.95% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.4869 | 48.69% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.7164 | 71.64% |
| Thyroid receptor binding | + | 0.5737 | 57.37% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.5390 | 53.90% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.6999 | 69.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 | 98.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.20% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.17% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.01% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.99% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.47% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.85% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.14% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.37% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 83.34% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.14% | 96.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.52% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73104636 |
| LOTUS | LTS0268662 |
| wikiData | Q104991647 |