6,8-Dimethoxy-3-hydroxymethylisocoumarin
| Internal ID | 03a5729e-c7f7-46e2-a2b1-f1a7d69a621b |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(hydroxymethyl)-6,8-dimethoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O5/c1-15-8-3-7-4-9(6-13)17-12(14)11(7)10(5-8)16-2/h3-5,13H,6H2,1-2H3 |
| InChI Key | RBFGVAMBNVZORR-UHFFFAOYSA-N |
| Popularity | 2 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 | 1.00 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | + | 0.7183 | 71.83% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6742 | 67.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.8630 | 86.30% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein inhibitior | - | 0.8671 | 86.71% |
| P-glycoprotein substrate | - | 0.8983 | 89.83% |
| CYP3A4 substrate | - | 0.5826 | 58.26% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.7071 | 70.71% |
| CYP2C9 inhibition | - | 0.8286 | 82.86% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.8680 | 86.80% |
| CYP1A2 inhibition | - | 0.5958 | 59.58% |
| CYP2C8 inhibition | - | 0.8072 | 80.72% |
| CYP inhibitory promiscuity | - | 0.6310 | 63.10% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.9485 | 94.85% |
| Eye irritation | + | 0.6972 | 69.72% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8409 | 84.09% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5529 | 55.29% |
| Acute Oral Toxicity (c) | III | 0.5960 | 59.60% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | + | 0.6709 | 67.09% |
| Thyroid receptor binding | - | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.6068 | 60.68% |
| Aromatase binding | + | 0.7901 | 79.01% |
| PPAR gamma | + | 0.7126 | 71.26% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.23% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.95% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.14% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.12% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.51% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.15% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.75% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.74% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.26% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.23% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11299324 |
| LOTUS | LTS0249528 |
| wikiData | Q104196435 |