5-Hydroxy-2-(hydroxymethyl)-7-methoxy-6-methylchromen-4-one
| Internal ID | 604026a8-a023-4b2e-b9b5-b33895d090e3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)OC |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)OC |
| InChI | InChI=1S/C12H12O5/c1-6-9(16-2)4-10-11(12(6)15)8(14)3-7(5-13)17-10/h3-4,13,15H,5H2,1-2H3 |
| InChI Key | XFEMHOWGRYGXDK-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | + | 0.9505 | 95.05% |
| Caco-2 | + | 0.6064 | 60.64% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8581 | 85.81% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8398 | 83.98% |
| P-glycoprotein inhibitior | - | 0.8623 | 86.23% |
| P-glycoprotein substrate | - | 0.7544 | 75.44% |
| CYP3A4 substrate | - | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 0.6228 | 62.28% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.6415 | 64.15% |
| CYP2C9 inhibition | - | 0.5805 | 58.05% |
| CYP2C19 inhibition | + | 0.6530 | 65.30% |
| CYP2D6 inhibition | - | 0.7688 | 76.88% |
| CYP1A2 inhibition | + | 0.6953 | 69.53% |
| CYP2C8 inhibition | - | 0.7265 | 72.65% |
| CYP inhibitory promiscuity | + | 0.6288 | 62.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7249 | 72.49% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | + | 0.7476 | 74.76% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | + | 0.5399 | 53.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8722 | 87.22% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9051 | 90.51% |
| Acute Oral Toxicity (c) | III | 0.6669 | 66.69% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | - | 0.6883 | 68.83% |
| Glucocorticoid receptor binding | + | 0.5933 | 59.33% |
| Aromatase binding | + | 0.6339 | 63.39% |
| PPAR gamma | + | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4227 | 42.27% |
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 | 95.97% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.08% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.73% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.06% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.17% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76335577 |
| LOTUS | LTS0162373 |
| wikiData | Q104200921 |