Methyl 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
| Internal ID | b933c5fc-5d49-4b64-991e-92fa5eb80918 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | methyl 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate |
| SMILES (Canonical) | CC12C(CCO1)C(=O)NC2(C(C3CCCC=C3)O)C(=O)OC |
| SMILES (Isomeric) | CC12C(CCO1)C(=O)NC2(C(C3CCCC=C3)O)C(=O)OC |
| InChI | InChI=1S/C16H23NO5/c1-15-11(8-9-22-15)13(19)17-16(15,14(20)21-2)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19) |
| InChI Key | WDIRUGQHYYJBHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO5 |
| Molecular Weight | 309.36 g/mol |
| Exact Mass | 309.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/77ae1950-7f87-11ee-a502-d94b05fe1d7d.jpg "2D Structure of Methyl 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8470 | 84.70% |
| Caco-2 | - | 0.6320 | 63.20% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7758 | 77.58% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8195 | 81.95% |
| P-glycoprotein inhibitior | - | 0.8472 | 84.72% |
| P-glycoprotein substrate | - | 0.6941 | 69.41% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.8851 | 88.51% |
| CYP2C8 inhibition | - | 0.8060 | 80.60% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5679 | 56.79% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9968 | 99.68% |
| Skin irritation | - | 0.7808 | 78.08% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.6319 | 63.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4044 | 40.44% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5432 | 54.32% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.5372 | 53.72% |
| Estrogen receptor binding | + | 0.5268 | 52.68% |
| Androgen receptor binding | + | 0.6616 | 66.16% |
| Thyroid receptor binding | - | 0.4881 | 48.81% |
| Glucocorticoid receptor binding | + | 0.6380 | 63.80% |
| Aromatase binding | - | 0.7058 | 70.58% |
| PPAR gamma | - | 0.6001 | 60.01% |
| Honey bee toxicity | - | 0.8540 | 85.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.3768 | 37.68% |
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 | 98.99% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.23% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.06% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.55% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.51% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.42% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.17% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.33% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.43% | 97.28% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.31% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72790652 |
| LOTUS | LTS0249835 |
| wikiData | Q104200121 |