Methyl 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate
| Internal ID | 30bba2c0-5984-4b80-a24b-e0e80cfd8604 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | methyl 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30N2O3/c1-16-7-8-17(2)22(20(25)26-4)19(14-23-24-22)6-5-11-21(16,3)12-9-18-10-13-27-15-18/h5-6,10,13-16,19,24H,2,7-9,11-12H2,1,3-4H3 |
| InChI Key | KYFFDWMRQAXSTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30N2O3 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 63.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/99d1c2c0-867f-11ee-b9b3-ebc5fcd5d81b.jpg "2D Structure of Methyl 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.6523 | 65.23% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4546 | 45.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7822 | 78.22% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7005 | 70.05% |
| P-glycoprotein inhibitior | - | 0.4679 | 46.79% |
| P-glycoprotein substrate | + | 0.5435 | 54.35% |
| CYP3A4 substrate | + | 0.6771 | 67.71% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.6387 | 63.87% |
| CYP2C9 inhibition | - | 0.5130 | 51.30% |
| CYP2C19 inhibition | - | 0.5582 | 55.82% |
| CYP2D6 inhibition | - | 0.8436 | 84.36% |
| CYP1A2 inhibition | - | 0.5611 | 56.11% |
| CYP2C8 inhibition | + | 0.6942 | 69.42% |
| CYP inhibitory promiscuity | + | 0.5860 | 58.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5869 | 58.69% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9891 | 98.91% |
| Skin irritation | - | 0.7410 | 74.10% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7796 | 77.96% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7795 | 77.95% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8192 | 81.92% |
| Acute Oral Toxicity (c) | III | 0.5564 | 55.64% |
| Estrogen receptor binding | + | 0.5963 | 59.63% |
| Androgen receptor binding | + | 0.6995 | 69.95% |
| Thyroid receptor binding | + | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.7157 | 71.57% |
| Aromatase binding | + | 0.7255 | 72.55% |
| PPAR gamma | + | 0.5316 | 53.16% |
| Honey bee toxicity | - | 0.8108 | 81.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.64% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.07% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.68% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.49% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.69% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.58% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.32% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.82% | 94.80% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.98% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.89% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.35% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.03% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162932914 |
| LOTUS | LTS0257048 |
| wikiData | Q105147694 |