10-hydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione
| Internal ID | 10196203-01c8-460a-9cc7-4ff2e6d8429e |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 10-hydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O5/c1-7-3-8-4-9-13(15(18)10(8)6-20-7)11(16)5-12(19-2)14(9)17/h3-5,18H,6H2,1-2H3 |
| InChI Key | BBTJEDKAAANBGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O5 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-hydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/10-hydroxy-7-methoxy-3-methyl-1h-benzogisochromene-69-dione.jpg "2D Structure of 10-hydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.6576 | 65.76% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6847 | 68.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9769 | 97.69% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8259 | 82.59% |
| P-glycoprotein inhibitior | - | 0.8839 | 88.39% |
| P-glycoprotein substrate | - | 0.8140 | 81.40% |
| CYP3A4 substrate | + | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.5351 | 53.51% |
| CYP2C9 inhibition | - | 0.5645 | 56.45% |
| CYP2C19 inhibition | + | 0.6955 | 69.55% |
| CYP2D6 inhibition | - | 0.7988 | 79.88% |
| CYP1A2 inhibition | + | 0.8837 | 88.37% |
| CYP2C8 inhibition | - | 0.7401 | 74.01% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.7481 | 74.81% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | + | 0.6793 | 67.93% |
| Skin irritation | - | 0.6812 | 68.12% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7321 | 73.21% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.7416 | 74.16% |
| skin sensitisation | - | 0.7501 | 75.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5847 | 58.47% |
| Acute Oral Toxicity (c) | II | 0.4338 | 43.38% |
| Estrogen receptor binding | + | 0.8580 | 85.80% |
| Androgen receptor binding | - | 0.4819 | 48.19% |
| Thyroid receptor binding | - | 0.6917 | 69.17% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.7121 | 71.21% |
| PPAR gamma | + | 0.7135 | 71.35% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.99% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.41% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.82% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.56% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.01% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.77% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.36% | 90.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.01% | 98.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.95% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.67% | 96.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.28% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.62% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86139478 |
| LOTUS | LTS0219053 |
| wikiData | Q104923043 |