Methyl 7-hydroxy-3-(hydroxymethyl)-2-(2-hydroxypropyl)-4-oxochromene-5-carboxylate
| Internal ID | b6e15b50-ab67-4b4b-bfca-454460e7d964 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl 7-hydroxy-3-(hydroxymethyl)-2-(2-hydroxypropyl)-4-oxochromene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O7/c1-7(17)3-11-10(6-16)14(19)13-9(15(20)21-2)4-8(18)5-12(13)22-11/h4-5,7,16-18H,3,6H2,1-2H3 |
| InChI Key | AJFJHVAIVJZVEW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O7 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8854 | 88.54% |
| Caco-2 | + | 0.6575 | 65.75% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.7800 | 78.00% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6952 | 69.52% |
| P-glycoprotein inhibitior | - | 0.8542 | 85.42% |
| P-glycoprotein substrate | - | 0.6808 | 68.08% |
| CYP3A4 substrate | + | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.6033 | 60.33% |
| CYP2C9 inhibition | - | 0.6929 | 69.29% |
| CYP2C19 inhibition | - | 0.7252 | 72.52% |
| CYP2D6 inhibition | - | 0.8161 | 81.61% |
| CYP1A2 inhibition | - | 0.5335 | 53.35% |
| CYP2C8 inhibition | - | 0.6106 | 61.06% |
| CYP inhibitory promiscuity | - | 0.7634 | 76.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.7036 | 70.36% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | + | 0.6005 | 60.05% |
| Skin irritation | - | 0.8625 | 86.25% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.5678 | 56.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7645 | 76.45% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5743 | 57.43% |
| skin sensitisation | - | 0.9260 | 92.60% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5823 | 58.23% |
| Acute Oral Toxicity (c) | III | 0.5092 | 50.92% |
| Estrogen receptor binding | + | 0.5784 | 57.84% |
| Androgen receptor binding | + | 0.7702 | 77.02% |
| Thyroid receptor binding | - | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.5285 | 52.85% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.8610 | 86.10% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 | 98.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.23% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.77% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.67% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.09% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.28% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.48% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.57% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815442 |
| LOTUS | LTS0021861 |
| wikiData | Q103816167 |