8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromene-4,6-diol
| Internal ID | bf4d1e42-bed6-4215-abaf-e9eecfb4cb8d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromene-4,6-diol |
| SMILES (Canonical) | CC1C(C2=C(C(=CC(=C2CO1)OC)O)C)O |
| SMILES (Isomeric) | CC1C(C2=C(C(=CC(=C2CO1)OC)O)C)O |
| InChI | InChI=1S/C12H16O4/c1-6-9(13)4-10(15-3)8-5-16-7(2)12(14)11(6)8/h4,7,12-14H,5H2,1-3H3 |
| InChI Key | FWQJAZKWNXACKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9299 | 92.99% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5959 | 59.59% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8734 | 87.34% |
| P-glycoprotein inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein substrate | - | 0.7646 | 76.46% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | + | 0.4449 | 44.49% |
| CYP3A4 inhibition | - | 0.8633 | 86.33% |
| CYP2C9 inhibition | - | 0.6257 | 62.57% |
| CYP2C19 inhibition | + | 0.5401 | 54.01% |
| CYP2D6 inhibition | - | 0.6998 | 69.98% |
| CYP1A2 inhibition | + | 0.8914 | 89.14% |
| CYP2C8 inhibition | - | 0.7446 | 74.46% |
| CYP inhibitory promiscuity | + | 0.5916 | 59.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.7219 | 72.19% |
| Skin irritation | - | 0.7347 | 73.47% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5685 | 56.85% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7332 | 73.32% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | - | 0.7523 | 75.23% |
| Androgen receptor binding | - | 0.6045 | 60.45% |
| Thyroid receptor binding | - | 0.5462 | 54.62% |
| Glucocorticoid receptor binding | - | 0.5158 | 51.58% |
| Aromatase binding | - | 0.8960 | 89.60% |
| PPAR gamma | - | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7919 | 79.19% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.85% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.91% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.67% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.52% | 89.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.43% | 82.38% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.00% | 91.79% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.19% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063349 |
| LOTUS | LTS0162192 |
| wikiData | Q105105683 |