3-Hydroxymethyl-5,6,8-trihydroxy isocoumarin
| Internal ID | ed277da0-7c76-4e3e-94b0-97c61178efd3 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 5,6,8-trihydroxy-3-(hydroxymethyl)isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O6/c11-3-4-1-5-8(10(15)16-4)6(12)2-7(13)9(5)14/h1-2,11-14H,3H2 |
| InChI Key | DPTIYJGBDGKZQB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H8O6 |
| Molecular Weight | 224.17 g/mol |
| Exact Mass | 224.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7328 | 73.28% |
| Caco-2 | - | 0.7612 | 76.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5287 | 52.87% |
| OATP2B1 inhibitior | - | 0.6941 | 69.41% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.8511 | 85.11% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.9486 | 94.86% |
| P-glycoprotein substrate | - | 0.9117 | 91.17% |
| CYP3A4 substrate | - | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 0.5706 | 57.06% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.8457 | 84.57% |
| CYP2C9 inhibition | - | 0.9491 | 94.91% |
| CYP2C19 inhibition | - | 0.9505 | 95.05% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.8367 | 83.67% |
| CYP2C8 inhibition | - | 0.8785 | 87.85% |
| CYP inhibitory promiscuity | - | 0.8178 | 81.78% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7231 | 72.31% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.9481 | 94.81% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | + | 0.5699 | 56.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8995 | 89.95% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7670 | 76.70% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8461 | 84.61% |
| Acute Oral Toxicity (c) | III | 0.3253 | 32.53% |
| Estrogen receptor binding | - | 0.5284 | 52.84% |
| Androgen receptor binding | + | 0.7328 | 73.28% |
| Thyroid receptor binding | - | 0.7377 | 73.77% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | - | 0.4919 | 49.19% |
| PPAR gamma | + | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7638 | 76.38% |
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 | 99.48% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.59% | 89.34% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.70% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.47% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.05% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 81.91% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.48% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590329 |
| LOTUS | LTS0240101 |
| wikiData | Q103818624 |