8-Hydroxy-14-(2-hydroxypropyl)-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one
| Internal ID | f7b12370-9239-45fa-b718-fe01348e81a2 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 8-hydroxy-14-(2-hydroxypropyl)-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H31NO3/c1-12-8-14-11-17(23)19-6-4-15(10-13(2)21)20(19)7-3-5-18(14,19)16(22)9-12/h12-16,21-22H,3-11H2,1-2H3 |
| InChI Key | ADOVHGGEHQBHMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H31NO3 |
| Molecular Weight | 321.50 g/mol |
| Exact Mass | 321.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-14-(2-hydroxypropyl)-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-hydroxy-14-2-hydroxypropyl-6-methyl-13-azatetracyclo7700113049hexadecan-2-one.jpg "2D Structure of 8-Hydroxy-14-(2-hydroxypropyl)-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9661 | 96.61% |
| Caco-2 | + | 0.6129 | 61.29% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6779 | 67.79% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4549 | 45.49% |
| P-glycoprotein inhibitior | - | 0.9139 | 91.39% |
| P-glycoprotein substrate | - | 0.5130 | 51.30% |
| CYP3A4 substrate | + | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4821 | 48.21% |
| CYP3A4 inhibition | - | 0.7933 | 79.33% |
| CYP2C9 inhibition | - | 0.9151 | 91.51% |
| CYP2C19 inhibition | - | 0.9033 | 90.33% |
| CYP2D6 inhibition | - | 0.7254 | 72.54% |
| CYP1A2 inhibition | - | 0.9191 | 91.91% |
| CYP2C8 inhibition | - | 0.8988 | 89.88% |
| CYP inhibitory promiscuity | - | 0.9144 | 91.44% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8169 | 81.69% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7647 | 76.47% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5917 | 59.17% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6781 | 67.81% |
| Acute Oral Toxicity (c) | III | 0.6931 | 69.31% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | + | 0.6945 | 69.45% |
| Thyroid receptor binding | + | 0.7068 | 70.68% |
| Glucocorticoid receptor binding | + | 0.6813 | 68.13% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6100 | 61.00% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7011 | 70.11% |
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 | 98.03% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.95% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.31% | 95.58% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.29% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.21% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.21% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.10% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.56% | 95.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.30% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.69% | 93.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.30% | 95.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.84% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.81% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.59% | 93.67% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.25% | 99.29% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.03% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163037665 |
| LOTUS | LTS0140415 |
| wikiData | Q105092460 |