6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromene-1,8-diol
| Internal ID | cc2eab67-eae1-4b57-bf83-1df1787c2a92 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromene-1,8-diol |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C(O1)O)O)C)OC |
| SMILES (Isomeric) | CC1CC2=CC(=C(C(=C2C(O1)O)O)C)OC |
| InChI | InChI=1S/C12H16O4/c1-6-4-8-5-9(15-3)7(2)11(13)10(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3 |
| InChI Key | JAMOAVUTINVWFP-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 | 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 | + | 0.8040 | 80.40% |
| Caco-2 | + | 0.6294 | 62.94% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5109 | 51.09% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.8233 | 82.33% |
| CYP3A4 substrate | + | 0.5150 | 51.50% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | + | 0.4194 | 41.94% |
| CYP3A4 inhibition | - | 0.7309 | 73.09% |
| CYP2C9 inhibition | - | 0.7388 | 73.88% |
| CYP2C19 inhibition | - | 0.7437 | 74.37% |
| CYP2D6 inhibition | - | 0.5894 | 58.94% |
| CYP1A2 inhibition | + | 0.7173 | 71.73% |
| CYP2C8 inhibition | - | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | - | 0.5194 | 51.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5543 | 55.43% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.6804 | 68.04% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5239 | 52.39% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5219 | 52.19% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9114 | 91.14% |
| Acute Oral Toxicity (c) | III | 0.3841 | 38.41% |
| Estrogen receptor binding | - | 0.6159 | 61.59% |
| Androgen receptor binding | - | 0.6275 | 62.75% |
| Thyroid receptor binding | - | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | - | 0.7561 | 75.61% |
| Aromatase binding | - | 0.7311 | 73.11% |
| PPAR gamma | + | 0.5790 | 57.90% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8107 | 81.07% |
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 | 95.29% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.05% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.39% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.27% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.13% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.25% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56621890 |
| LOTUS | LTS0019033 |
| wikiData | Q104169326 |