6,7,11-Trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione
| Internal ID | df3fa07f-6bb7-4122-9c6b-7454630a96cf |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione |
| SMILES (Canonical) | CC1CCC(=O)C23C(C1)C=C(C(C2C(NC3=O)CC(C)C)C)C |
| SMILES (Isomeric) | CC1CCC(=O)C23C(C1)C=C(C(C2C(NC3=O)CC(C)C)C)C |
| InChI | InChI=1S/C20H31NO2/c1-11(2)8-16-18-14(5)13(4)10-15-9-12(3)6-7-17(22)20(15,18)19(23)21-16/h10-12,14-16,18H,6-9H2,1-5H3,(H,21,23) |
| InChI Key | MWGLTXYQVKCPNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31NO2 |
| Molecular Weight | 317.50 g/mol |
| Exact Mass | 317.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6,7,11-Trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6711-trimethyl-4-2-methylpropyl-3-azatricyclo750015tetradec-7-ene-214-dione.jpg "2D Structure of 6,7,11-Trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7817 | 78.17% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5732 | 57.32% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7046 | 70.46% |
| P-glycoprotein inhibitior | - | 0.7186 | 71.86% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.9047 | 90.47% |
| CYP2C9 inhibition | - | 0.5984 | 59.84% |
| CYP2C19 inhibition | - | 0.5273 | 52.73% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | - | 0.6656 | 66.56% |
| CYP2C8 inhibition | - | 0.8275 | 82.75% |
| CYP inhibitory promiscuity | + | 0.5859 | 58.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9926 | 99.26% |
| Skin irritation | - | 0.7268 | 72.68% |
| Skin corrosion | - | 0.8649 | 86.49% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6652 | 66.52% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.7972 | 79.72% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7199 | 71.99% |
| Acute Oral Toxicity (c) | III | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.6589 | 65.89% |
| Androgen receptor binding | + | 0.5518 | 55.18% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | + | 0.6638 | 66.38% |
| Aromatase binding | - | 0.5719 | 57.19% |
| PPAR gamma | - | 0.5291 | 52.91% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8639 | 86.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.07% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.77% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.33% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.46% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.35% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.54% | 86.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.71% | 93.18% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.26% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.05% | 97.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.32% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.60% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.95% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.94% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.85% | 89.63% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.36% | 97.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065417 |
| LOTUS | LTS0086177 |
| wikiData | Q104172121 |