6-(3,7-dimethyl-8-oxonon-2-enyl)-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
| Internal ID | 38ac92e2-046d-4db8-b3f7-6a87ce505f9c |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 6-(3,7-dimethyl-8-oxonon-2-enyl)-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCCC(C)C(=O)C)O |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCCC(C)C(=O)C)O |
| InChI | InChI=1S/C21H28O5/c1-12(7-6-8-13(2)15(4)22)9-10-16-19(23)18-17(11-26-21(18)24)14(3)20(16)25-5/h9,13,23H,6-8,10-11H2,1-5H3 |
| InChI Key | HRYHMFTVUSXJPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6014 | 60.14% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8562 | 85.62% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8331 | 83.31% |
| P-glycoprotein inhibitior | - | 0.5908 | 59.08% |
| P-glycoprotein substrate | - | 0.7257 | 72.57% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | + | 0.6339 | 63.39% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | + | 0.6850 | 68.50% |
| CYP2C9 inhibition | - | 0.5816 | 58.16% |
| CYP2C19 inhibition | - | 0.5909 | 59.09% |
| CYP2D6 inhibition | - | 0.8871 | 88.71% |
| CYP1A2 inhibition | + | 0.9491 | 94.91% |
| CYP2C8 inhibition | - | 0.7226 | 72.26% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.5843 | 58.43% |
| Skin irritation | - | 0.8469 | 84.69% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3972 | 39.72% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8222 | 82.22% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9166 | 91.66% |
| Acute Oral Toxicity (c) | II | 0.5903 | 59.03% |
| Estrogen receptor binding | + | 0.7063 | 70.63% |
| Androgen receptor binding | + | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.7221 | 72.21% |
| Aromatase binding | + | 0.6295 | 62.95% |
| PPAR gamma | + | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.9034 | 90.34% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.94% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.16% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.79% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.11% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.96% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.16% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.11% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.72% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.07% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.58% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.94% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.39% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.34% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063411 |
| LOTUS | LTS0241838 |
| wikiData | Q104168339 |