Methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadec-9-ene-10-carboxylate
| Internal ID | c8edba74-a4c8-4339-9a93-ea5940e41387 |
| Taxonomy | Organoheterocyclic compounds > Diazaspirononane derivatives |
| IUPAC Name | methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadec-9-ene-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h12-15,18,21H,3-11H2,1-2H3 |
| InChI Key | AKKGSBVONASWJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30N2O2 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.230728204 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadec-9-ene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-18-ethyl-814-diazapentacyclo95201902701417octadec-9-ene-10-carboxylate.jpg "2D Structure of Methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadec-9-ene-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | + | 0.8480 | 84.80% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6631 | 66.31% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5602 | 56.02% |
| P-glycoprotein inhibitior | - | 0.7997 | 79.97% |
| P-glycoprotein substrate | + | 0.5726 | 57.26% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.7020 | 70.20% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.5423 | 54.23% |
| CYP1A2 inhibition | - | 0.7349 | 73.49% |
| CYP2C8 inhibition | - | 0.6709 | 67.09% |
| CYP inhibitory promiscuity | - | 0.7211 | 72.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7701 | 77.01% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8803 | 88.03% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | + | 0.6461 | 64.61% |
| Androgen receptor binding | + | 0.6759 | 67.59% |
| Thyroid receptor binding | + | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | + | 0.7065 | 70.65% |
| Aromatase binding | - | 0.6893 | 68.93% |
| PPAR gamma | - | 0.5807 | 58.07% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8373 | 83.73% |
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 | 99.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.75% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.37% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.43% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.38% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.81% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.69% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.55% | 97.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.66% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.97% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.51% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.39% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.08% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.69% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908179 |
| LOTUS | LTS0062514 |
| wikiData | Q104913689 |