5-Methoxy-2-methyl-chroman-4-ol
| Internal ID | a20ecdf0-1972-4a7c-b304-6e1e998e75ef |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 5-methoxy-2-methyl-3,4-dihydro-2H-chromen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-7-6-8(12)11-9(13-2)4-3-5-10(11)14-7/h3-5,7-8,12H,6H2,1-2H3 |
| InChI Key | IKMJJUOTBFIXHX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8475 | 84.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5754 | 57.54% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.9591 | 95.91% |
| OATP1B3 inhibitior | + | 0.9877 | 98.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8870 | 88.70% |
| P-glycoprotein inhibitior | - | 0.9678 | 96.78% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5812 | 58.12% |
| CYP3A4 inhibition | - | 0.8961 | 89.61% |
| CYP2C9 inhibition | - | 0.8801 | 88.01% |
| CYP2C19 inhibition | + | 0.6466 | 64.66% |
| CYP2D6 inhibition | - | 0.7131 | 71.31% |
| CYP1A2 inhibition | + | 0.9285 | 92.85% |
| CYP2C8 inhibition | - | 0.8619 | 86.19% |
| CYP inhibitory promiscuity | - | 0.7828 | 78.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.5657 | 56.57% |
| Eye corrosion | - | 0.9432 | 94.32% |
| Eye irritation | - | 0.4855 | 48.55% |
| Skin irritation | - | 0.6719 | 67.19% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4261 | 42.61% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7375 | 73.75% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | - | 0.9021 | 90.21% |
| Androgen receptor binding | - | 0.6410 | 64.10% |
| Thyroid receptor binding | - | 0.7401 | 74.01% |
| Glucocorticoid receptor binding | - | 0.9349 | 93.49% |
| Aromatase binding | - | 0.9172 | 91.72% |
| PPAR gamma | - | 0.7541 | 75.41% |
| Honey bee toxicity | - | 0.8805 | 88.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5983 | 59.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.18% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.44% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.21% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.57% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.82% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.00% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155907330 |
| LOTUS | LTS0213813 |
| wikiData | Q104168878 |