8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromene-1,6-diol
| Internal ID | 53e9d0a2-f183-4bd4-be92-864a52f64cde |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromene-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3 |
| InChI Key | CWGRMEHTZDTNRX-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 1.50 |
| 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 | + | 0.9401 | 94.01% |
| Caco-2 | + | 0.5256 | 52.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5600 | 56.00% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.8530 | 85.30% |
| CYP3A4 substrate | + | 0.5051 | 50.51% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | + | 0.4194 | 41.94% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.8089 | 80.89% |
| CYP2C19 inhibition | - | 0.8050 | 80.50% |
| CYP2D6 inhibition | - | 0.6866 | 68.66% |
| CYP1A2 inhibition | + | 0.7831 | 78.31% |
| CYP2C8 inhibition | - | 0.7921 | 79.21% |
| CYP inhibitory promiscuity | - | 0.6823 | 68.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5976 | 59.76% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | + | 0.5505 | 55.05% |
| Skin irritation | - | 0.7445 | 74.45% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5310 | 53.10% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5281 | 52.81% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.4373 | 43.73% |
| Estrogen receptor binding | - | 0.6557 | 65.57% |
| Androgen receptor binding | - | 0.5470 | 54.70% |
| Thyroid receptor binding | - | 0.5466 | 54.66% |
| Glucocorticoid receptor binding | - | 0.7006 | 70.06% |
| Aromatase binding | - | 0.8105 | 81.05% |
| PPAR gamma | - | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9128 | 91.28% |
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 | 97.11% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.04% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.96% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.95% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.24% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.88% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.10% | 97.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.57% | 91.79% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.40% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71440213 |
| LOTUS | LTS0245603 |
| wikiData | Q104971256 |