11-Hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one
| Internal ID | fe177c15-4f98-4331-8bc2-7344c0c53f1b |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 11-hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO3/c18-13-8-11-7-10-9-16(20-14(10)19)15(11)4-2-6-17(16)5-1-3-12(13)15/h10-13,18H,1-9H2 |
| InChI Key | JPDOPCUKMWJVOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.36 g/mol |
| Exact Mass | 277.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-17-oxa-6-azapentacyclo132101602100213octadecan-16-one.jpg "2D Structure of 11-Hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9665 | 96.65% |
| Caco-2 | + | 0.5783 | 57.83% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5200 | 52.00% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6075 | 60.75% |
| P-glycoprotein inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein substrate | - | 0.7415 | 74.15% |
| CYP3A4 substrate | + | 0.6289 | 62.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8006 | 80.06% |
| CYP3A4 inhibition | - | 0.7807 | 78.07% |
| CYP2C9 inhibition | - | 0.9266 | 92.66% |
| CYP2C19 inhibition | - | 0.8427 | 84.27% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | - | 0.8800 | 88.00% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.7001 | 70.01% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.8944 | 89.44% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5819 | 58.19% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.5833 | 58.33% |
| Estrogen receptor binding | - | 0.4820 | 48.20% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | - | 0.5618 | 56.18% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | - | 0.5951 | 59.51% |
| PPAR gamma | - | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.8185 | 81.85% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8471 | 84.71% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.88% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.89% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.79% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.01% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.92% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.13% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.51% | 94.66% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.42% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.71% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.45% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.98% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.91% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.51% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.48% | 93.40% |
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 | 163009679 |
| LOTUS | LTS0006761 |
| wikiData | Q105132667 |