6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
| Internal ID | 367a927a-90fe-49a8-9073-ea55f1e18fa6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10(16)5-4-7-15(3)8-6-12-11(2)14(17)18-13(12)9-15/h12-13H,2,4-9H2,1,3H3 |
| InChI Key | SDBXBJLDEPNBHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5679 | 56.79% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6711 | 67.11% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.8683 | 86.83% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9364 | 93.64% |
| P-glycoprotein inhibitior | - | 0.8599 | 85.99% |
| P-glycoprotein substrate | - | 0.7451 | 74.51% |
| CYP3A4 substrate | + | 0.6096 | 60.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.6479 | 64.79% |
| CYP2C9 inhibition | - | 0.9479 | 94.79% |
| CYP2C19 inhibition | - | 0.8039 | 80.39% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | + | 0.5713 | 57.13% |
| CYP2C8 inhibition | - | 0.6708 | 67.08% |
| CYP inhibitory promiscuity | - | 0.8458 | 84.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5938 | 59.38% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | + | 0.5409 | 54.09% |
| Skin irritation | + | 0.5352 | 53.52% |
| Skin corrosion | - | 0.8578 | 85.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4409 | 44.09% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.8149 | 81.49% |
| skin sensitisation | - | 0.5282 | 52.82% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | III | 0.7405 | 74.05% |
| Estrogen receptor binding | - | 0.6053 | 60.53% |
| Androgen receptor binding | - | 0.6027 | 60.27% |
| Thyroid receptor binding | - | 0.6764 | 67.64% |
| Glucocorticoid receptor binding | + | 0.5970 | 59.70% |
| Aromatase binding | - | 0.6379 | 63.79% |
| PPAR gamma | - | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.9085 | 90.85% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 97.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.66% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.37% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.12% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.09% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85264591 |
| LOTUS | LTS0248773 |
| wikiData | Q105250562 |