6-Hydroxy-3-hydroxymethyl-8-methoxyisocoumarin
| Internal ID | 920af99e-da28-46f5-a1df-9998c107d3b9 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6-hydroxy-3-(hydroxymethyl)-8-methoxyisochromen-1-one |
| SMILES (Canonical) | COC1=C2C(=CC(=C1)O)C=C(OC2=O)CO |
| SMILES (Isomeric) | COC1=C2C(=CC(=C1)O)C=C(OC2=O)CO |
| InChI | InChI=1S/C11H10O5/c1-15-9-4-7(13)2-6-3-8(5-12)16-11(14)10(6)9/h2-4,12-13H,5H2,1H3 |
| InChI Key | HPQZNWCJJRXDQE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9382 | 93.82% |
| Caco-2 | + | 0.5552 | 55.52% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7013 | 70.13% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9043 | 90.43% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein inhibitior | - | 0.9253 | 92.53% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | - | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.8456 | 84.56% |
| CYP2C9 inhibition | - | 0.7449 | 74.49% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.8875 | 88.75% |
| CYP1A2 inhibition | - | 0.6083 | 60.83% |
| CYP2C8 inhibition | - | 0.6577 | 65.77% |
| CYP inhibitory promiscuity | - | 0.5752 | 57.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5844 | 58.44% |
| Eye corrosion | - | 0.9519 | 95.19% |
| Eye irritation | + | 0.8365 | 83.65% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8771 | 87.71% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5211 | 52.11% |
| Acute Oral Toxicity (c) | III | 0.8063 | 80.63% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | + | 0.6818 | 68.18% |
| Thyroid receptor binding | - | 0.6838 | 68.38% |
| Glucocorticoid receptor binding | + | 0.6044 | 60.44% |
| Aromatase binding | + | 0.6726 | 67.26% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.9158 | 91.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | - | 0.5347 | 53.47% |
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 | 96.54% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.84% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.09% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.16% | 90.20% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.36% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.50% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.03% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101805477 |
| LOTUS | LTS0005023 |
| wikiData | Q77571905 |