2-(4-hydroxyphenyl)-4H-chromen-7-ol
| Internal ID | 0375347b-fef7-4073-b3b6-65beae0204e2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids |
| IUPAC Name | 2-(4-hydroxyphenyl)-4H-chromen-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-9,16-17H,4H2 |
| InChI Key | UDEFATNIKSFVBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O3 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.5129 | 51.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6563 | 65.63% |
| OATP2B1 inhibitior | - | 0.7235 | 72.35% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9743 | 97.43% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7682 | 76.82% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.8853 | 88.53% |
| CYP3A4 substrate | - | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4295 | 42.95% |
| CYP3A4 inhibition | - | 0.5885 | 58.85% |
| CYP2C9 inhibition | + | 0.9307 | 93.07% |
| CYP2C19 inhibition | + | 0.9326 | 93.26% |
| CYP2D6 inhibition | - | 0.8394 | 83.94% |
| CYP1A2 inhibition | + | 0.8979 | 89.79% |
| CYP2C8 inhibition | + | 0.7077 | 70.77% |
| CYP inhibitory promiscuity | + | 0.9397 | 93.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5015 | 50.15% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.9680 | 96.80% |
| Skin irritation | + | 0.5290 | 52.90% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6895 | 68.95% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7029 | 70.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6513 | 65.13% |
| Acute Oral Toxicity (c) | II | 0.5918 | 59.18% |
| Estrogen receptor binding | + | 0.8498 | 84.98% |
| Androgen receptor binding | + | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.7565 | 75.65% |
| Glucocorticoid receptor binding | + | 0.8136 | 81.36% |
| Aromatase binding | + | 0.9159 | 91.59% |
| PPAR gamma | + | 0.9219 | 92.19% |
| Honey bee toxicity | - | 0.8833 | 88.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 96.71% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.06% | 98.35% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.32% | 93.40% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 87.33% | 96.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.70% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.25% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.06% | 91.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.44% | 83.57% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.03% | 95.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.93% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.54% | 99.17% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 81.44% | 97.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.10% | 94.45% |
| CHEMBL1944 | P08473 | Neprilysin | 80.66% | 92.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.05% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102252207 |
| LOTUS | LTS0217478 |
| wikiData | Q105270317 |