8-Hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | 80845f7a-32f2-4315-a6d4-1b1c1d5831a0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-6-4-7-10(12(14)17-6)8(13)5-9(15-2)11(7)16-3/h5-6,13H,4H2,1-3H3 |
| InChI Key | GQDAQYCCKGXUJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9199 | 91.99% |
| Caco-2 | + | 0.8523 | 85.23% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6078 | 60.78% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | - | 0.9424 | 94.24% |
| P-glycoprotein substrate | - | 0.9236 | 92.36% |
| CYP3A4 substrate | + | 0.5096 | 50.96% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | - | 0.8798 | 87.98% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.7839 | 78.39% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | + | 0.8291 | 82.91% |
| CYP2C8 inhibition | - | 0.8239 | 82.39% |
| CYP inhibitory promiscuity | - | 0.7746 | 77.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5484 | 54.84% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | + | 0.9189 | 91.89% |
| Skin irritation | - | 0.7414 | 74.14% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5727 | 57.27% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6657 | 66.57% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | I | 0.4151 | 41.51% |
| Estrogen receptor binding | - | 0.5228 | 52.28% |
| Androgen receptor binding | - | 0.6297 | 62.97% |
| Thyroid receptor binding | - | 0.4930 | 49.30% |
| Glucocorticoid receptor binding | - | 0.4801 | 48.01% |
| Aromatase binding | - | 0.7904 | 79.04% |
| PPAR gamma | - | 0.5267 | 52.67% |
| Honey bee toxicity | - | 0.8627 | 86.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.8489 | 84.89% |
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 | 98.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.43% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.46% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.31% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.06% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.80% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.24% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15677559 |
| LOTUS | LTS0262439 |
| wikiData | Q104167380 |