Structure II
| Internal ID | c04b9c2c-7c13-4c80-8c9b-8944983bc6f6 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 7-hydroxy-6-[2-hydroxy-2-(2-methyl-5-oxooxolan-2-yl)ethyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O7/c1-8-10-7-23-16(21)13(10)14(20)9(15(8)22-3)6-11(18)17(2)5-4-12(19)24-17/h11,18,20H,4-7H2,1-3H3 |
| InChI Key | WSNMPAVSZJSIMT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O7 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:186120 |
| 26644-06-4 |
| CHEBI:224481 |
| Mycophenolate Mofetil Impurity 17 |
| 7-hydroxy-6-(2-hydroxy-2-(2-methyl-5-oxotetrahydrofuran-2-yl)ethyl)-5-methoxy-4-methylisobenzofuran-1(3H)-one |
| 7-hydroxy-6-[2-hydroxy-2-(2-methyl-5-oxooxolan-2-yl)ethyl]-5-methoxy-4-methyl-3H-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | + | 0.5326 | 53.26% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7942 | 79.42% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.8774 | 87.74% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7864 | 78.64% |
| BSEP inhibitior | - | 0.5366 | 53.66% |
| P-glycoprotein inhibitior | - | 0.7745 | 77.45% |
| P-glycoprotein substrate | - | 0.8160 | 81.60% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8228 | 82.28% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8373 | 83.73% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.9672 | 96.72% |
| CYP1A2 inhibition | - | 0.6082 | 60.82% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.9332 | 93.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5410 | 54.10% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.5962 | 59.62% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4592 | 45.92% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | - | 0.9134 | 91.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7907 | 79.07% |
| Acute Oral Toxicity (c) | II | 0.4440 | 44.40% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | + | 0.5210 | 52.10% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.8296 | 82.96% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 97.50% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.35% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.16% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.96% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.31% | 95.52% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.95% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.76% | 97.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.35% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.14% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 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 | 101304430 |
| LOTUS | LTS0246622 |
| wikiData | Q77573981 |