2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol
| Internal ID | 71d36c4b-54c5-4c38-b831-7c7b2d848b34 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol |
| SMILES (Canonical) | CC1=C(C=CC2=C1OC(C(C2)O)C3=CC=C(C=C3)O)OC |
| SMILES (Isomeric) | CC1=C(C=CC2=C1OC(C(C2)O)C3=CC=C(C=C3)O)OC |
| InChI | InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3 |
| InChI Key | PSCVPMJLJOIQKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O4 |
| Molecular Weight | 286.32 g/mol |
| Exact Mass | 286.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | + | 0.8205 | 82.05% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6659 | 66.59% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7947 | 79.47% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6013 | 60.13% |
| P-glycoprotein inhibitior | - | 0.7268 | 72.68% |
| P-glycoprotein substrate | - | 0.8028 | 80.28% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | + | 0.5594 | 55.94% |
| CYP3A4 inhibition | - | 0.8002 | 80.02% |
| CYP2C9 inhibition | - | 0.5852 | 58.52% |
| CYP2C19 inhibition | + | 0.6329 | 63.29% |
| CYP2D6 inhibition | - | 0.7473 | 74.73% |
| CYP1A2 inhibition | + | 0.5922 | 59.22% |
| CYP2C8 inhibition | + | 0.5299 | 52.99% |
| CYP inhibitory promiscuity | + | 0.5727 | 57.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5572 | 55.72% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.7566 | 75.66% |
| Skin irritation | - | 0.7395 | 73.95% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5441 | 54.41% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5668 | 56.68% |
| skin sensitisation | - | 0.8912 | 89.12% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7173 | 71.73% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.5884 | 58.84% |
| Androgen receptor binding | + | 0.5841 | 58.41% |
| Thyroid receptor binding | + | 0.5952 | 59.52% |
| Glucocorticoid receptor binding | - | 0.5097 | 50.97% |
| Aromatase binding | - | 0.5833 | 58.33% |
| PPAR gamma | - | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6670 | 66.70% |
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 | 95.76% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.20% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.27% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.25% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.41% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.79% | 85.14% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.50% | 91.79% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.60% | 95.78% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.31% | 98.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.17% | 97.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.13% | 96.39% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.61% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.41% | 88.48% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
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 | 22297874 |
| LOTUS | LTS0006393 |
| wikiData | Q105214124 |