3-Hydroxymethyl-6,8-dimethoxycoumarin
| Internal ID | 8d142e8f-fcf0-4e84-869f-20e0eb8ffd3a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 3-(hydroxymethyl)-6,8-dimethoxychromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O5/c1-15-9-4-7-3-8(6-13)12(14)17-11(7)10(5-9)16-2/h3-5,13H,6H2,1-2H3 |
| InChI Key | VEUJKFCQTBOEQL-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3-(hydroxymethyl)-6,8-dimethoxychromen-2-one |
| RefChem:94343 |
| 130838-24-3 |
| 3-(Hydroxymethyl)-6,8-dimethoxy-2H-chromen-2-one |
| CHEMBL593870 |
| CHEBI:213286 |
| BS-1216 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9483 | 94.83% |
| Caco-2 | + | 0.7333 | 73.33% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6874 | 68.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6574 | 65.74% |
| P-glycoprotein inhibitior | - | 0.8928 | 89.28% |
| P-glycoprotein substrate | - | 0.9256 | 92.56% |
| CYP3A4 substrate | - | 0.5606 | 56.06% |
| CYP2C9 substrate | - | 0.8464 | 84.64% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | - | 0.6982 | 69.82% |
| CYP2C9 inhibition | - | 0.6726 | 67.26% |
| CYP2C19 inhibition | - | 0.6168 | 61.68% |
| CYP2D6 inhibition | - | 0.8625 | 86.25% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8481 | 84.81% |
| CYP inhibitory promiscuity | + | 0.5335 | 53.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7184 | 71.84% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | + | 0.9007 | 90.07% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7139 | 71.39% |
| Micronuclear | + | 0.7033 | 70.33% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6312 | 63.12% |
| Acute Oral Toxicity (c) | II | 0.4771 | 47.71% |
| Estrogen receptor binding | + | 0.7765 | 77.65% |
| Androgen receptor binding | + | 0.6044 | 60.44% |
| Thyroid receptor binding | - | 0.4910 | 49.10% |
| Glucocorticoid receptor binding | + | 0.5483 | 54.83% |
| Aromatase binding | + | 0.6366 | 63.66% |
| PPAR gamma | - | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8260 | 82.60% |
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 | 98.01% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.80% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.30% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.03% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.79% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.74% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.70% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.66% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14824647 |
| LOTUS | LTS0233827 |
| wikiData | Q77559940 |