5-(3',3'-Dimethylallyloxy)-7-methoxy-6-methylphthalide
| Internal ID | 3175a0f2-5c64-4cb9-99e3-49f8bcbde615 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-9(2)5-6-18-12-7-11-8-19-15(16)13(11)14(17-4)10(12)3/h5,7H,6,8H2,1-4H3 |
| InChI Key | ZGSTXQWKCBWDFF-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEBI:203015 |
| DTXSID701150590 |
| 17811-33-5 |
| 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzouran-1-one |
| 7-Methoxy-6-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1(3H)-isobenzofuranone |
| 7-Methoxy-6-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-2-benzofuran-1(3H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9169 | 91.69% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7071 | 70.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5344 | 53.44% |
| P-glycoprotein inhibitior | - | 0.7729 | 77.29% |
| P-glycoprotein substrate | - | 0.8508 | 85.08% |
| CYP3A4 substrate | + | 0.5146 | 51.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.6768 | 67.68% |
| CYP2C9 inhibition | + | 0.6273 | 62.73% |
| CYP2C19 inhibition | + | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | + | 0.9229 | 92.29% |
| CYP2C8 inhibition | - | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | + | 0.8642 | 86.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.6266 | 62.66% |
| Skin irritation | - | 0.7997 | 79.97% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4504 | 45.04% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.5638 | 56.38% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5728 | 57.28% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | - | 0.5295 | 52.95% |
| Thyroid receptor binding | - | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | + | 0.6342 | 63.42% |
| Aromatase binding | + | 0.8275 | 82.75% |
| PPAR gamma | + | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.9134 | 91.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 95.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.97% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.68% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.59% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.58% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.31% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.32% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.40% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.40% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 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 | 3544445 |
| LOTUS | LTS0033424 |
| wikiData | Q77374829 |