3,5-Dimethyl-8-methoxy-3,4-dihydro-1h-isochromen-6-ol
| Internal ID | 1418fe82-ca88-4cba-abc6-f82837e4cd02 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 |
| InChI Key | WEOOJHUZRJSUAQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.8578 | 85.78% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6998 | 69.98% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein inhibitior | - | 0.9549 | 95.49% |
| P-glycoprotein substrate | - | 0.8736 | 87.36% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.7737 | 77.37% |
| CYP2C9 inhibition | - | 0.7479 | 74.79% |
| CYP2C19 inhibition | + | 0.6085 | 60.85% |
| CYP2D6 inhibition | - | 0.8592 | 85.92% |
| CYP1A2 inhibition | + | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.6955 | 69.55% |
| CYP inhibitory promiscuity | - | 0.6894 | 68.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8913 | 89.13% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.7261 | 72.61% |
| Skin irritation | - | 0.7767 | 77.67% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5325 | 53.25% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8306 | 83.06% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.6239 | 62.39% |
| Estrogen receptor binding | - | 0.7805 | 78.05% |
| Androgen receptor binding | - | 0.5639 | 56.39% |
| Thyroid receptor binding | - | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | - | 0.8200 | 82.00% |
| Aromatase binding | - | 0.9369 | 93.69% |
| PPAR gamma | - | 0.6128 | 61.28% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 | 95.32% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.24% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.90% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.91% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.50% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.04% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.13% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.52% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.57% | 91.49% |
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 | 14582204 |
| LOTUS | LTS0251614 |
| wikiData | Q105303229 |