5-Hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | 0cf6031c-27f9-4d53-a3b3-8a1bc8448afd |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 5-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=C(C=CC(=C2C(=O)O1)OC)O |
| SMILES (Isomeric) | CC1CC2=C(C=CC(=C2C(=O)O1)OC)O |
| InChI | InChI=1S/C11H12O4/c1-6-5-7-8(12)3-4-9(14-2)10(7)11(13)15-6/h3-4,6,12H,5H2,1-2H3 |
| InChI Key | DMSBNEKOIJIDSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.5719 | 57.19% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6894 | 68.94% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9558 | 95.58% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9571 | 95.71% |
| P-glycoprotein inhibitior | - | 0.9482 | 94.82% |
| P-glycoprotein substrate | - | 0.9259 | 92.59% |
| CYP3A4 substrate | - | 0.5185 | 51.85% |
| CYP2C9 substrate | - | 0.5706 | 57.06% |
| CYP2D6 substrate | - | 0.8097 | 80.97% |
| CYP3A4 inhibition | - | 0.8053 | 80.53% |
| CYP2C9 inhibition | - | 0.7708 | 77.08% |
| CYP2C19 inhibition | - | 0.7001 | 70.01% |
| CYP2D6 inhibition | - | 0.8376 | 83.76% |
| CYP1A2 inhibition | + | 0.8256 | 82.56% |
| CYP2C8 inhibition | - | 0.8697 | 86.97% |
| CYP inhibitory promiscuity | - | 0.8605 | 86.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6082 | 60.82% |
| Eye corrosion | - | 0.9446 | 94.46% |
| Eye irritation | + | 0.8072 | 80.72% |
| Skin irritation | - | 0.7230 | 72.30% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6601 | 66.01% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6657 | 66.57% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6113 | 61.13% |
| Acute Oral Toxicity (c) | III | 0.4753 | 47.53% |
| Estrogen receptor binding | - | 0.5544 | 55.44% |
| Androgen receptor binding | + | 0.5257 | 52.57% |
| Thyroid receptor binding | - | 0.6327 | 63.27% |
| Glucocorticoid receptor binding | - | 0.7260 | 72.60% |
| Aromatase binding | - | 0.9062 | 90.62% |
| PPAR gamma | - | 0.5553 | 55.53% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7979 | 79.79% |
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 | 96.43% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.01% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.69% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.96% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.07% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130034416 |
| LOTUS | LTS0046822 |
| wikiData | Q103818525 |