4-Methyl-2,3,8,9,10,10a-hexahydropyrrolo[2,1-b][1,3]oxazocin-6-one
| Internal ID | 682b43cf-82be-4d6b-a0ab-7473c82a9a09 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | 4-methyl-2,3,8,9,10,10a-hexahydropyrrolo[2,1-b][1,3]oxazocin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO2/c1-8-4-6-13-10-3-2-5-11(10)9(12)7-8/h7,10H,2-6H2,1H3 |
| InChI Key | NLLHDNJQCBLYET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15NO2 |
| Molecular Weight | 181.23 g/mol |
| Exact Mass | 181.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Methyl-2,3,8,9,10,10a-hexahydropyrrolo[2,1-b][1,3]oxazocin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-methyl-23891010a-hexahydropyrrolo21-b13oxazocin-6-one.jpg "2D Structure of 4-Methyl-2,3,8,9,10,10a-hexahydropyrrolo[2,1-b][1,3]oxazocin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9684 | 96.84% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3282 | 32.82% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8533 | 85.33% |
| P-glycoprotein inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein substrate | - | 0.8702 | 87.02% |
| CYP3A4 substrate | - | 0.5330 | 53.30% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.9715 | 97.15% |
| CYP2C9 inhibition | - | 0.8562 | 85.62% |
| CYP2C19 inhibition | - | 0.7354 | 73.54% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.6673 | 66.73% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.9606 | 96.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4810 | 48.10% |
| Eye corrosion | - | 0.9277 | 92.77% |
| Eye irritation | + | 0.9034 | 90.34% |
| Skin irritation | - | 0.7240 | 72.40% |
| Skin corrosion | - | 0.8511 | 85.11% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6397 | 63.97% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | - | 0.9306 | 93.06% |
| Androgen receptor binding | - | 0.6195 | 61.95% |
| Thyroid receptor binding | - | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | - | 0.6768 | 67.68% |
| Aromatase binding | - | 0.9032 | 90.32% |
| PPAR gamma | - | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.9031 | 90.31% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.4495 | 44.95% |
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 | 96.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.53% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.50% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.24% | 93.40% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.45% | 91.76% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.82% | 90.24% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.57% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.21% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.14% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.60% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.22% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.65% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.62% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.09% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065272 |
| LOTUS | LTS0030128 |
| wikiData | Q104172612 |