2-(Hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4h-pyrrolo[2,1-b]-1,3-oxazine
| Internal ID | 2c615354-1b7f-4b90-9eea-bd81871a9860 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | 2-hept-5-enyl-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-4-one |
| SMILES (Canonical) | CC=CCCCCC1=C(C(=O)N2CCCC2O1)C |
| SMILES (Isomeric) | CC=CCCCCC1=C(C(=O)N2CCCC2O1)C |
| InChI | InChI=1S/C15H23NO2/c1-3-4-5-6-7-9-13-12(2)15(17)16-11-8-10-14(16)18-13/h3-4,14H,5-11H2,1-2H3 |
| InChI Key | QFSVKKKDSOYBCD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H23NO2 |
| Molecular Weight | 249.35 g/mol |
| Exact Mass | 249.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(Hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4h-pyrrolo[2,1-b]-1,3-oxazine](https://plantaedb.com/storage/docs/compounds/2023/11/2-hept-5-enyl-3-methyl-4-oxo-6788a-tetrahydro-4h-pyrrolo21-b-13-oxazine.jpg "2D Structure of 2-(Hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4h-pyrrolo[2,1-b]-1,3-oxazine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.9203 | 92.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6630 | 66.30% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.4787 | 47.87% |
| P-glycoprotein inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein substrate | - | 0.7641 | 76.41% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9504 | 95.04% |
| CYP2C9 inhibition | - | 0.8652 | 86.52% |
| CYP2C19 inhibition | - | 0.7001 | 70.01% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.5349 | 53.49% |
| CYP2C8 inhibition | - | 0.9196 | 91.96% |
| CYP inhibitory promiscuity | - | 0.8589 | 85.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5676 | 56.76% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.8797 | 87.97% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | - | 0.6432 | 64.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6697 | 66.97% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6517 | 65.17% |
| Acute Oral Toxicity (c) | III | 0.6643 | 66.43% |
| Estrogen receptor binding | - | 0.5686 | 56.86% |
| Androgen receptor binding | - | 0.5898 | 58.98% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4676 | 46.76% |
| Aromatase binding | - | 0.7610 | 76.10% |
| PPAR gamma | + | 0.5553 | 55.53% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5169 | 51.69% |
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 | 95.46% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.93% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.91% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.93% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.33% | 97.05% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.31% | 96.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.68% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.65% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.33% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 83.06% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.80% | 97.09% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.39% | 92.38% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.84% | 95.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.81% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.67% | 93.00% |
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 | 54225752 |
| LOTUS | LTS0268809 |
| wikiData | Q104195773 |