4-[(5E)-5-(acetamidomethylidene)-12-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]butyl acetate
| Internal ID | 0311029b-320d-41b5-945e-8da16c6b529d |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | 4-[(5E)-5-(acetamidomethylidene)-12-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]butyl acetate |
| SMILES (Canonical) | CC(=O)NC=C1CCC2N3CC4CC(C3CC=C)C1N2C4CCCCOC(=O)C |
| SMILES (Isomeric) | CC(=O)N/C=C/1\CCC2N3CC4CC(C3CC=C)C1N2C4CCCCOC(=O)C |
| InChI | InChI=1S/C23H35N3O3/c1-4-7-21-19-12-18-14-25(21)22-10-9-17(13-24-15(2)27)23(19)26(22)20(18)8-5-6-11-29-16(3)28/h4,13,18-23H,1,5-12,14H2,2-3H3,(H,24,27)/b17-13+ |
| InChI Key | TXRDOMIAKWBGTR-GHRIWEEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35N3O3 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.26784199 g/mol |
| Topological Polar Surface Area (TPSA) | 61.90 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[(5E)-5-(acetamidomethylidene)-12-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]butyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e2704000-86ff-11ee-970c-2b941d5baa2c.jpg "2D Structure of 4-[(5E)-5-(acetamidomethylidene)-12-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]butyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6073 | 60.73% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8028 | 80.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8268 | 82.68% |
| OCT2 inhibitior | - | 0.5822 | 58.22% |
| BSEP inhibitior | + | 0.9704 | 97.04% |
| P-glycoprotein inhibitior | - | 0.5782 | 57.82% |
| P-glycoprotein substrate | + | 0.6276 | 62.76% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.7190 | 71.90% |
| CYP2C9 inhibition | - | 0.5233 | 52.33% |
| CYP2C19 inhibition | - | 0.5719 | 57.19% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | - | 0.6170 | 61.70% |
| CYP2C8 inhibition | + | 0.5191 | 51.91% |
| CYP inhibitory promiscuity | + | 0.6319 | 63.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6541 | 65.41% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9706 | 97.06% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8108 | 81.08% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5923 | 59.23% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6369 | 63.69% |
| Acute Oral Toxicity (c) | III | 0.6622 | 66.22% |
| Estrogen receptor binding | + | 0.5534 | 55.34% |
| Androgen receptor binding | + | 0.6888 | 68.88% |
| Thyroid receptor binding | - | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | - | 0.4773 | 47.73% |
| Aromatase binding | - | 0.6391 | 63.91% |
| PPAR gamma | - | 0.5634 | 56.34% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9355 | 93.55% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.96% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.36% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.07% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.45% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.57% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.15% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.36% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.13% | 95.62% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.54% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.12% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.47% | 96.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.36% | 98.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.34% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101037167 |
| LOTUS | LTS0161221 |
| wikiData | Q105266937 |