7-Hydroxy-6-(2-hydroxyphenoxy)chromen-2-one
| Internal ID | 163842bf-ca20-4029-903e-875358bfc5da |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-6-(2-hydroxyphenoxy)chromen-2-one |
| SMILES (Canonical) | C1=CC=C(C(=C1)O)OC2=C(C=C3C(=C2)C=CC(=O)O3)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)O)OC2=C(C=C3C(=C2)C=CC(=O)O3)O |
| InChI | InChI=1S/C15H10O5/c16-10-3-1-2-4-12(10)19-14-7-9-5-6-15(18)20-13(9)8-11(14)17/h1-8,16-17H |
| InChI Key | ROIVNZAKYINAMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H10O5 |
| Molecular Weight | 270.24 g/mol |
| Exact Mass | 270.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9466 | 94.66% |
| Caco-2 | - | 0.8247 | 82.47% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7170 | 71.70% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.8631 | 86.31% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein inhibitior | - | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.9313 | 93.13% |
| CYP3A4 substrate | - | 0.5842 | 58.42% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.8981 | 89.81% |
| CYP2C9 inhibition | + | 0.5217 | 52.17% |
| CYP2C19 inhibition | - | 0.5997 | 59.97% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | + | 0.7041 | 70.41% |
| CYP2C8 inhibition | - | 0.5649 | 56.49% |
| CYP inhibitory promiscuity | - | 0.6373 | 63.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | + | 0.9582 | 95.82% |
| Skin irritation | + | 0.5693 | 56.93% |
| Skin corrosion | - | 0.9857 | 98.57% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8100 | 81.00% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5416 | 54.16% |
| Acute Oral Toxicity (c) | III | 0.5650 | 56.50% |
| Estrogen receptor binding | + | 0.9156 | 91.56% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.6102 | 61.02% |
| Glucocorticoid receptor binding | + | 0.9115 | 91.15% |
| Aromatase binding | + | 0.9152 | 91.52% |
| PPAR gamma | + | 0.7822 | 78.22% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9468 | 94.68% |
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 | 97.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.26% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.30% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.46% | 80.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 83.79% | 90.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.67% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.21% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163056990 |
| LOTUS | LTS0036385 |
| wikiData | Q105242247 |