1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dimethoxy-3-methyl-, (3R)-
| Internal ID | 866bcd21-fcd8-43d9-b685-72a8ae582a82 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-6,8-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-7-4-8-5-9(14-2)6-10(15-3)11(8)12(13)16-7/h5-7H,4H2,1-3H3/t7-/m1/s1 |
| InChI Key | XANBXQAFBJDNNB-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dimethoxy-3-methyl-, (3R)- |
| (3R)-6,8-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one |
| DTXSID40438227 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5672 | 56.72% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9816 | 98.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9032 | 90.32% |
| P-glycoprotein inhibitior | - | 0.9278 | 92.78% |
| P-glycoprotein substrate | - | 0.9498 | 94.98% |
| CYP3A4 substrate | - | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8135 | 81.35% |
| CYP3A4 inhibition | - | 0.8079 | 80.79% |
| CYP2C9 inhibition | - | 0.8364 | 83.64% |
| CYP2C19 inhibition | - | 0.6899 | 68.99% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | + | 0.9400 | 94.00% |
| CYP2C8 inhibition | - | 0.9481 | 94.81% |
| CYP inhibitory promiscuity | - | 0.6378 | 63.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5820 | 58.20% |
| Eye corrosion | - | 0.9141 | 91.41% |
| Eye irritation | + | 0.8095 | 80.95% |
| Skin irritation | - | 0.8089 | 80.89% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6869 | 68.69% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6782 | 67.82% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5821 | 58.21% |
| Acute Oral Toxicity (c) | II | 0.4001 | 40.01% |
| Estrogen receptor binding | - | 0.6526 | 65.26% |
| Androgen receptor binding | - | 0.4898 | 48.98% |
| Thyroid receptor binding | - | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | - | 0.7329 | 73.29% |
| Aromatase binding | - | 0.6118 | 61.18% |
| PPAR gamma | - | 0.6190 | 61.90% |
| Honey bee toxicity | - | 0.8311 | 83.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8425 | 84.25% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.72% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.87% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.11% | 98.95% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.62% | 96.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.71% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.10% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.04% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10331124 |
| LOTUS | LTS0167408 |
| wikiData | Q82253887 |