Methyl 8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate
| Internal ID | ffdc2596-0ced-4b05-86ef-b27e4a130ef7 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl 8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO3/c1-21-16(20)11-8-12-10-14(19)13-4-2-6-18-7-3-5-17(12,13)15(18)9-11/h8-9,12-14,19H,2-7,10H2,1H3 |
| InChI Key | KCHKURIFOSYSNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23NO3 |
| Molecular Weight | 289.40 g/mol |
| Exact Mass | 289.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-8-hydroxy-13-azatetracyclo7700160213hexadeca-24-diene-4-carboxylate.jpg "2D Structure of Methyl 8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.8894 | 88.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6911 | 69.11% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5091 | 50.91% |
| P-glycoprotein inhibitior | - | 0.9357 | 93.57% |
| P-glycoprotein substrate | + | 0.5913 | 59.13% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7532 | 75.32% |
| CYP3A4 inhibition | - | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.8516 | 85.16% |
| CYP2D6 inhibition | - | 0.7069 | 70.69% |
| CYP1A2 inhibition | - | 0.8850 | 88.50% |
| CYP2C8 inhibition | - | 0.8099 | 80.99% |
| CYP inhibitory promiscuity | - | 0.9259 | 92.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.7209 | 72.09% |
| Skin corrosion | - | 0.9014 | 90.14% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8492 | 84.92% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | - | 0.5127 | 51.27% |
| Androgen receptor binding | + | 0.5846 | 58.46% |
| Thyroid receptor binding | + | 0.5181 | 51.81% |
| Glucocorticoid receptor binding | + | 0.5971 | 59.71% |
| Aromatase binding | - | 0.6625 | 66.25% |
| PPAR gamma | - | 0.6377 | 63.77% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6597 | 65.97% |
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 | 97.45% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.76% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.73% | 95.69% |
| CHEMBL240 | Q12809 | HERG | 89.42% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.38% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.02% | 95.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.96% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.50% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.28% | 95.58% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.67% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.60% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.03% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162909923 |
| LOTUS | LTS0157110 |
| wikiData | Q105138747 |