6,8-Dihydroxy-3-hydroxymethyl-5-methoxyisocoumarin
| Internal ID | 14a516b3-8556-4f4d-a081-6be567218b1c |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6,8-dihydroxy-3-(hydroxymethyl)-5-methoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O6/c1-16-10-6-2-5(4-12)17-11(15)9(6)7(13)3-8(10)14/h2-3,12-14H,4H2,1H3 |
| InChI Key | OPHMCULGJJSHKH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O6 |
| Molecular Weight | 238.19 g/mol |
| Exact Mass | 238.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8438 | 84.38% |
| Caco-2 | + | 0.5726 | 57.26% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5654 | 56.54% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.8316 | 83.16% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8979 | 89.79% |
| P-glycoprotein inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein substrate | - | 0.8660 | 86.60% |
| CYP3A4 substrate | - | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.7342 | 73.42% |
| CYP2C9 inhibition | - | 0.6914 | 69.14% |
| CYP2C19 inhibition | - | 0.7743 | 77.43% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.7466 | 74.66% |
| CYP2C8 inhibition | - | 0.8584 | 85.84% |
| CYP inhibitory promiscuity | + | 0.5582 | 55.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7141 | 71.41% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | + | 0.8828 | 88.28% |
| Skin irritation | - | 0.7864 | 78.64% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | + | 0.5699 | 56.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7725 | 77.25% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | + | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8826 | 88.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7797 | 77.97% |
| Acute Oral Toxicity (c) | III | 0.7747 | 77.47% |
| Estrogen receptor binding | + | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.5247 | 52.47% |
| Thyroid receptor binding | - | 0.7301 | 73.01% |
| Glucocorticoid receptor binding | + | 0.7149 | 71.49% |
| Aromatase binding | - | 0.5092 | 50.92% |
| PPAR gamma | + | 0.5688 | 56.88% |
| Honey bee toxicity | - | 0.9204 | 92.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3797 | 37.97% |
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 | 99.05% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.32% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.20% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.40% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.50% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.94% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139590330 |
| LOTUS | LTS0059977 |
| wikiData | Q104193588 |