5-Hydroxy-2-(hydroxymethyl)-7-methoxy-3-methylchromen-4-one
| Internal ID | d0b265d1-a5ef-4821-bc43-c4fe805666ac |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(OC2=CC(=CC(=C2C1=O)O)OC)CO |
| SMILES (Isomeric) | CC1=C(OC2=CC(=CC(=C2C1=O)O)OC)CO |
| InChI | InChI=1S/C12H12O5/c1-6-10(5-13)17-9-4-7(16-2)3-8(14)11(9)12(6)15/h3-4,13-14H,5H2,1-2H3 |
| InChI Key | VUVVHFGFMVGSQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | - | 0.5293 | 52.93% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7069 | 70.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.8823 | 88.23% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7410 | 74.10% |
| P-glycoprotein inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein substrate | - | 0.9125 | 91.25% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.6228 | 62.28% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.7581 | 75.81% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | - | 0.5177 | 51.77% |
| CYP2D6 inhibition | - | 0.7903 | 79.03% |
| CYP1A2 inhibition | + | 0.6902 | 69.02% |
| CYP2C8 inhibition | - | 0.6453 | 64.53% |
| CYP inhibitory promiscuity | + | 0.5299 | 52.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7511 | 75.11% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.8102 | 81.02% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8139 | 81.39% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6779 | 67.79% |
| Acute Oral Toxicity (c) | III | 0.7239 | 72.39% |
| Estrogen receptor binding | + | 0.7084 | 70.84% |
| Androgen receptor binding | + | 0.6859 | 68.59% |
| Thyroid receptor binding | - | 0.6538 | 65.38% |
| Glucocorticoid receptor binding | + | 0.7191 | 71.91% |
| Aromatase binding | + | 0.7049 | 70.49% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7260 | 72.60% |
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 | 96.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.56% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.27% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.15% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.88% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.19% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.89% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.28% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 80.71% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15434233 |
| LOTUS | LTS0228746 |
| wikiData | Q105297480 |