(1R,9S,10R,13S,14S)-14-propyl-11-oxa-5-azatetracyclo[7.4.1.110,13.05,14]pentadec-3-ene-2,12-dione
| Internal ID | 5e1e728a-14ed-4105-b95f-1a6408d25a6e |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | (1R,9S,10R,13S,14S)-14-propyl-11-oxa-5-azatetracyclo[7.4.1.110,13.05,14]pentadec-3-ene-2,12-dione |
| SMILES (Canonical) | CCCC12C3CCCN1C=CC(=O)C2C4CC3OC4=O |
| SMILES (Isomeric) | CCC[C@@]12[C@@H]3CCCN1C=CC(=O)[C@@H]2[C@@H]4C[C@H]3OC4=O |
| InChI | InChI=1S/C16H21NO3/c1-2-6-16-11-4-3-7-17(16)8-5-12(18)14(16)10-9-13(11)20-15(10)19/h5,8,10-11,13-14H,2-4,6-7,9H2,1H3/t10-,11+,13+,14-,16-/m0/s1 |
| InChI Key | GGVLBQWDIHDAFS-WDHLKKELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H21NO3 |
| Molecular Weight | 275.34 g/mol |
| Exact Mass | 275.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,9S,10R,13S,14S)-14-propyl-11-oxa-5-azatetracyclo[7.4.1.110,13.05,14]pentadec-3-ene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r9s10r13s14s-14-propyl-11-oxa-5-azatetracyclo741110130514pentadec-3-ene-212-dione.jpg "2D Structure of (1R,9S,10R,13S,14S)-14-propyl-11-oxa-5-azatetracyclo[7.4.1.110,13.05,14]pentadec-3-ene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.8053 | 80.53% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6441 | 64.41% |
| P-glycoprotein inhibitior | - | 0.8348 | 83.48% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8048 | 80.48% |
| CYP3A4 inhibition | - | 0.7171 | 71.71% |
| CYP2C9 inhibition | - | 0.8211 | 82.11% |
| CYP2C19 inhibition | - | 0.7688 | 76.88% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.7050 | 70.50% |
| CYP2C8 inhibition | - | 0.7382 | 73.82% |
| CYP inhibitory promiscuity | - | 0.7418 | 74.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5461 | 54.61% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9069 | 90.69% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3679 | 36.79% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5898 | 58.98% |
| skin sensitisation | - | 0.8090 | 80.90% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5860 | 58.60% |
| Acute Oral Toxicity (c) | III | 0.7468 | 74.68% |
| Estrogen receptor binding | + | 0.5408 | 54.08% |
| Androgen receptor binding | + | 0.5563 | 55.63% |
| Thyroid receptor binding | + | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | - | 0.5090 | 50.90% |
| Aromatase binding | - | 0.8153 | 81.53% |
| PPAR gamma | - | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.9126 | 91.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6704 | 67.04% |
| Fish aquatic toxicity | + | 0.8600 | 86.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.96% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.23% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.79% | 91.11% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.68% | 91.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.91% | 96.38% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.55% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.15% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.33% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.39% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.03% | 90.24% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.80% | 99.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.45% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.12% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102465502 |
| LOTUS | LTS0194094 |
| wikiData | Q105008335 |