N-[[8,11-bis(prop-2-enyl)-1,7-diazatetracyclo[7.2.1.02,7.06,11]dodecan-5-ylidene]methyl]acetamide
| Internal ID | 1279aae1-dab1-4d74-8149-ab56a0a204f0 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | N-[[8,11-bis(prop-2-enyl)-1,7-diazatetracyclo[7.2.1.02,7.06,11]dodecan-5-ylidene]methyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27N3O/c1-4-6-16-15-10-19(9-5-2)18-14(11-20-13(3)23)7-8-17(22(16)18)21(19)12-15/h4-5,11,15-18H,1-2,6-10,12H2,3H3,(H,20,23) |
| InChI Key | DHXWKUGKNLHLGA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H27N3O |
| Molecular Weight | 313.40 g/mol |
| Exact Mass | 313.215412493 g/mol |
| Topological Polar Surface Area (TPSA) | 35.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[[8,11-bis(prop-2-enyl)-1,7-diazatetracyclo[7.2.1.02,7.06,11]dodecan-5-ylidene]methyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-811-bisprop-2-enyl-17-diazatetracyclo7210270611dodecan-5-ylidenemethylacetamide.jpg "2D Structure of N-[[8,11-bis(prop-2-enyl)-1,7-diazatetracyclo[7.2.1.02,7.06,11]dodecan-5-ylidene]methyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6539 | 65.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8668 | 86.68% |
| OCT2 inhibitior | + | 0.6178 | 61.78% |
| BSEP inhibitior | + | 0.6659 | 66.59% |
| P-glycoprotein inhibitior | - | 0.7894 | 78.94% |
| P-glycoprotein substrate | + | 0.5866 | 58.66% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.6605 | 66.05% |
| CYP2C9 inhibition | - | 0.7060 | 70.60% |
| CYP2C19 inhibition | - | 0.7241 | 72.41% |
| CYP2D6 inhibition | - | 0.8493 | 84.93% |
| CYP1A2 inhibition | - | 0.7611 | 76.11% |
| CYP2C8 inhibition | - | 0.6207 | 62.07% |
| CYP inhibitory promiscuity | + | 0.6616 | 66.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9886 | 98.86% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8054 | 80.54% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.5673 | 56.73% |
| Estrogen receptor binding | - | 0.5276 | 52.76% |
| Androgen receptor binding | + | 0.6233 | 62.33% |
| Thyroid receptor binding | - | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | - | 0.5957 | 59.57% |
| PPAR gamma | + | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7942 | 79.42% |
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 | 97.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.96% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.75% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.04% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.67% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.03% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.80% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.31% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.62% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162820438 |
| LOTUS | LTS0247768 |
| wikiData | Q103818402 |