(1R,3S,10S,11R,14S,15S,16R)-15-hydroxy-16-methyl-2,6-diazapentacyclo[8.7.0.01,6.03,11.010,14]heptadecan-12-one
| Internal ID | 267331c5-356e-40d9-b24e-e67b1b643875 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,3S,10S,11R,14S,15S,16R)-15-hydroxy-16-methyl-2,6-diazapentacyclo[8.7.0.01,6.03,11.010,14]heptadecan-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N2O2/c1-9-8-16-15-4-2-5-18(16)6-3-11(17-16)13(15)12(19)7-10(15)14(9)20/h9-11,13-14,17,20H,2-8H2,1H3/t9-,10-,11+,13-,14+,15+,16-/m1/s1 |
| InChI Key | PMZBYFAPABEYMY-KLTLJBQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24N2O2 |
| Molecular Weight | 276.37 g/mol |
| Exact Mass | 276.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,10S,11R,14S,15S,16R)-15-hydroxy-16-methyl-2,6-diazapentacyclo[8.7.0.01,6.03,11.010,14]heptadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/5f729520-8646-11ee-802f-636ac2ac9402.jpg "2D Structure of (1R,3S,10S,11R,14S,15S,16R)-15-hydroxy-16-methyl-2,6-diazapentacyclo[8.7.0.01,6.03,11.010,14]heptadecan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.6934 | 69.34% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5347 | 53.47% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7467 | 74.67% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.6064 | 60.64% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 0.6278 | 62.78% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.7374 | 73.74% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.8531 | 85.31% |
| CYP2D6 inhibition | - | 0.8078 | 80.78% |
| CYP1A2 inhibition | - | 0.9269 | 92.69% |
| CYP2C8 inhibition | - | 0.8811 | 88.11% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5567 | 55.67% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9916 | 99.16% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.8903 | 89.03% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6362 | 63.62% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8680 | 86.80% |
| Acute Oral Toxicity (c) | III | 0.5340 | 53.40% |
| Estrogen receptor binding | + | 0.6608 | 66.08% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7248 | 72.48% |
| Aromatase binding | + | 0.5762 | 57.62% |
| PPAR gamma | - | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.8867 | 88.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.7816 | 78.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.67% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.91% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.01% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.68% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.00% | 94.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.72% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.77% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.77% | 82.69% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.69% | 90.24% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.46% | 97.05% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.45% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.08% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.56% | 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 | 163105539 |
| LOTUS | LTS0269887 |
| wikiData | Q105211825 |