[(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-5-yl] acetate
| Internal ID | f348c011-ca3d-4143-841d-be6b647c0b29 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | [(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H27NO4/c1-11-10-18(22)17-6-4-8-19(18)7-3-5-13(17)15(21)9-14(17)16(11)23-12(2)20/h11,13-14,16,22H,3-10H2,1-2H3/t11-,13+,14+,16-,17+,18-/m0/s1 |
| InChI Key | AKCWSFCMVXYCNL-YFMQAAEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H27NO4 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/05770c70-8568-11ee-a390-253f7396981d.jpg "2D Structure of [(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8299 | 82.99% |
| Caco-2 | + | 0.6831 | 68.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5047 | 50.47% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4798 | 47.98% |
| P-glycoprotein inhibitior | - | 0.7958 | 79.58% |
| P-glycoprotein substrate | - | 0.6150 | 61.50% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.6216 | 62.16% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.8408 | 84.08% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.9201 | 92.01% |
| CYP2C8 inhibition | - | 0.8369 | 83.69% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4405 | 44.05% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8978 | 89.78% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7214 | 72.14% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | + | 0.8081 | 80.81% |
| Androgen receptor binding | + | 0.6924 | 69.24% |
| Thyroid receptor binding | - | 0.5078 | 50.78% |
| Glucocorticoid receptor binding | + | 0.6737 | 67.37% |
| Aromatase binding | + | 0.5655 | 56.55% |
| PPAR gamma | - | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | - | 0.3846 | 38.46% |
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 | 94.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.43% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.08% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.72% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.05% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.14% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.94% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.68% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.83% | 94.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.77% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
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 | 101961519 |
| LOTUS | LTS0212968 |
| wikiData | Q104913543 |