5,7-Dihydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | e0db7319-6889-49a7-a964-5db19c79cfd6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 5,7-dihydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-5-3-6-7(12)4-8(13)10(15-2)9(6)11(14)16-5/h4-5,12-13H,3H2,1-2H3 |
| InChI Key | QRBHHBZDQMUFJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9023 | 90.23% |
| Caco-2 | + | 0.5697 | 56.97% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.8441 | 84.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.9468 | 94.68% |
| CYP3A4 substrate | - | 0.5369 | 53.69% |
| CYP2C9 substrate | - | 0.5706 | 57.06% |
| CYP2D6 substrate | - | 0.8097 | 80.97% |
| CYP3A4 inhibition | - | 0.6906 | 69.06% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.7838 | 78.38% |
| CYP2D6 inhibition | - | 0.7673 | 76.73% |
| CYP1A2 inhibition | + | 0.6459 | 64.59% |
| CYP2C8 inhibition | - | 0.9148 | 91.48% |
| CYP inhibitory promiscuity | - | 0.7582 | 75.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | + | 0.5607 | 56.07% |
| Skin irritation | - | 0.6997 | 69.97% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5051 | 50.51% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7157 | 71.57% |
| skin sensitisation | - | 0.8369 | 83.69% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5953 | 59.53% |
| Acute Oral Toxicity (c) | III | 0.5704 | 57.04% |
| Estrogen receptor binding | - | 0.5278 | 52.78% |
| Androgen receptor binding | - | 0.5942 | 59.42% |
| Thyroid receptor binding | - | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | - | 0.5954 | 59.54% |
| Aromatase binding | - | 0.8702 | 87.02% |
| PPAR gamma | - | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.9076 | 90.76% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8151 | 81.51% |
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 | 98.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.35% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.07% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.10% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.18% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
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 | 162866888 |
| LOTUS | LTS0258981 |
| wikiData | Q104196116 |