1,5,18-Trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.03,13.04,10.013,17]nonadeca-2,4-diene-12,14-dione
| Internal ID | 2a4873ff-1aea-4075-b186-c2e2f2f87ac3 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 1,5,18-trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.03,13.04,10.013,17]nonadeca-2,4-diene-12,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO3/c1-13(2)11-23-20-15(4)22(5,28-23)12-17-19-14(3)8-6-7-9-16(19)10-18(26)24(17,20)21(27)25-23/h12-13,15-16,20H,6-11H2,1-5H3,(H,25,27) |
| InChI Key | CFVDPKHKEWPBHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO3 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,5,18-Trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.03,13.04,10.013,17]nonadeca-2,4-diene-12,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9aa2de50-873d-11ee-b664-8f558491fc04.jpg "2D Structure of 1,5,18-Trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.03,13.04,10.013,17]nonadeca-2,4-diene-12,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6543 | 65.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5683 | 56.83% |
| P-glycoprotein inhibitior | - | 0.4608 | 46.08% |
| P-glycoprotein substrate | + | 0.5089 | 50.89% |
| CYP3A4 substrate | + | 0.5945 | 59.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7803 | 78.03% |
| CYP2C9 inhibition | - | 0.7195 | 71.95% |
| CYP2C19 inhibition | - | 0.6579 | 65.79% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.6998 | 69.98% |
| CYP2C8 inhibition | - | 0.6216 | 62.16% |
| CYP inhibitory promiscuity | + | 0.5562 | 55.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4637 | 46.37% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | - | 0.7148 | 71.48% |
| Skin corrosion | - | 0.8824 | 88.24% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4048 | 40.48% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8035 | 80.35% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4600 | 46.00% |
| Acute Oral Toxicity (c) | III | 0.5648 | 56.48% |
| Estrogen receptor binding | + | 0.5538 | 55.38% |
| Androgen receptor binding | + | 0.6849 | 68.49% |
| Thyroid receptor binding | + | 0.6855 | 68.55% |
| Glucocorticoid receptor binding | + | 0.7836 | 78.36% |
| Aromatase binding | + | 0.6880 | 68.80% |
| PPAR gamma | + | 0.6882 | 68.82% |
| Honey bee toxicity | - | 0.8464 | 84.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 98.27% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 94.40% | 93.04% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.66% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.48% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.70% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.38% | 93.99% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.10% | 95.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.94% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.43% | 93.40% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.21% | 90.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.07% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.09% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.31% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.67% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.44% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.74% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.62% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.39% | 92.88% |
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 | 76528071 |
| LOTUS | LTS0069713 |
| wikiData | Q103817701 |