Lusitanine
| Internal ID | 1969c5a0-aaa5-45cf-a876-96236b812ee6 |
| Taxonomy | Organoheterocyclic compounds > Quinolizines |
| IUPAC Name | N-[(E)-[(9aR)-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ylidene]methyl]acetamide |
| SMILES (Canonical) | CC(=O)NC=C1CCCN2C1CCCC2 |
| SMILES (Isomeric) | CC(=O)N/C=C/1\CCCN2[C@@H]1CCCC2 |
| InChI | InChI=1S/C12H20N2O/c1-10(15)13-9-11-5-4-8-14-7-3-2-6-12(11)14/h9,12H,2-8H2,1H3,(H,13,15)/b11-9+/t12-/m1/s1 |
| InChI Key | XKKRQPPGOROKBD-LMMOQWNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20N2O |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Lusitanine |
| (-)-Lusitanine |
| 5121-36-8 |
| N-[(E)-[(9aR)-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ylidene]methyl]acetamide |
| 3670K7590L |
| UNII-3670K7590L |
| Acetamide, N-((hexahydro-2H-quinolizin-1(6H)-ylidene)methyl)-, (R-(E))- |
| AKOS040752758 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.6866 | 68.66% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5530 | 55.30% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7719 | 77.19% |
| P-glycoprotein inhibitior | - | 0.9765 | 97.65% |
| P-glycoprotein substrate | - | 0.7921 | 79.21% |
| CYP3A4 substrate | - | 0.5225 | 52.25% |
| CYP2C9 substrate | - | 0.8536 | 85.36% |
| CYP2D6 substrate | + | 0.4277 | 42.77% |
| CYP3A4 inhibition | - | 0.8351 | 83.51% |
| CYP2C9 inhibition | - | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.7481 | 74.81% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.7794 | 77.94% |
| CYP2C8 inhibition | - | 0.9601 | 96.01% |
| CYP inhibitory promiscuity | - | 0.6117 | 61.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6767 | 67.67% |
| Eye corrosion | - | 0.9524 | 95.24% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.7046 | 70.46% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4922 | 49.22% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6085 | 60.85% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6633 | 66.33% |
| Acute Oral Toxicity (c) | II | 0.4815 | 48.15% |
| Estrogen receptor binding | - | 0.9447 | 94.47% |
| Androgen receptor binding | - | 0.7299 | 72.99% |
| Thyroid receptor binding | - | 0.7509 | 75.09% |
| Glucocorticoid receptor binding | - | 0.7210 | 72.10% |
| Aromatase binding | - | 0.6915 | 69.15% |
| PPAR gamma | - | 0.8193 | 81.93% |
| Honey bee toxicity | - | 0.9583 | 95.83% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.4623 | 46.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.49% | 93.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.94% | 95.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.40% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.20% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.05% | 98.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.60% | 92.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.77% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6452371 |
| LOTUS | LTS0093825 |
| wikiData | Q104250436 |