6,8-Dihydroxy-7-(4-methoxy-5-oxooxolan-2-yl)-3-methylisochromen-1-one
| Internal ID | fa6f1aab-d517-453c-b780-e75fe8e6e595 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6,8-dihydroxy-7-(4-methoxy-5-oxooxolan-2-yl)-3-methylisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3 |
| InChI Key | RIGNEELUCYJHBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O7 |
| Molecular Weight | 306.27 g/mol |
| Exact Mass | 306.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8741 | 87.41% |
| Caco-2 | + | 0.5995 | 59.95% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6978 | 69.78% |
| OATP2B1 inhibitior | - | 0.7199 | 71.99% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8385 | 83.85% |
| P-glycoprotein inhibitior | - | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.6985 | 69.85% |
| CYP3A4 substrate | + | 0.5771 | 57.71% |
| CYP2C9 substrate | + | 0.6781 | 67.81% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.5612 | 56.12% |
| CYP2C9 inhibition | + | 0.5184 | 51.84% |
| CYP2C19 inhibition | - | 0.6419 | 64.19% |
| CYP2D6 inhibition | - | 0.6656 | 66.56% |
| CYP1A2 inhibition | - | 0.7377 | 73.77% |
| CYP2C8 inhibition | - | 0.7529 | 75.29% |
| CYP inhibitory promiscuity | + | 0.5190 | 51.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4563 | 45.63% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.5602 | 56.02% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5520 | 55.20% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7127 | 71.27% |
| Acute Oral Toxicity (c) | III | 0.4048 | 40.48% |
| Estrogen receptor binding | + | 0.6816 | 68.16% |
| Androgen receptor binding | + | 0.7335 | 73.35% |
| Thyroid receptor binding | - | 0.7115 | 71.15% |
| Glucocorticoid receptor binding | - | 0.4713 | 47.13% |
| Aromatase binding | - | 0.6697 | 66.97% |
| PPAR gamma | - | 0.5457 | 54.57% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 | 97.58% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.09% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.21% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.85% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.29% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.29% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.90% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.55% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.42% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14037895 |
| LOTUS | LTS0263941 |
| wikiData | Q105236838 |