Lupanine N-oxide
| Internal ID | a60f52f4-a532-4b30-8150-f571e80bf1a6 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | (1S,2R,9R,10S,15R)-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24N2O2/c18-15-6-3-4-13-12-8-11(9-16(13)15)14-5-1-2-7-17(14,19)10-12/h11-14H,1-10H2/t11-,12+,13-,14+,17-/m1/s1 |
| InChI Key | LQMLWHXYFHXGTC-XKSGDERDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24N2O2 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 38.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4669 | 46.69% |
| Caco-2 | + | 0.6641 | 66.41% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5182 | 51.82% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7637 | 76.37% |
| P-glycoprotein inhibitior | - | 0.9284 | 92.84% |
| P-glycoprotein substrate | - | 0.6601 | 66.01% |
| CYP3A4 substrate | + | 0.5665 | 56.65% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.8013 | 80.13% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7902 | 79.02% |
| CYP2C8 inhibition | - | 0.9149 | 91.49% |
| CYP inhibitory promiscuity | - | 0.8276 | 82.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4668 | 46.68% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.7137 | 71.37% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9050 | 90.50% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4600 | 46.00% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | + | 0.6828 | 68.28% |
| Androgen receptor binding | + | 0.6525 | 65.25% |
| Thyroid receptor binding | - | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | + | 0.5435 | 54.35% |
| Aromatase binding | - | 0.7908 | 79.08% |
| PPAR gamma | - | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.8791 | 87.91% |
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 |
|---|---|---|---|---|
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.86% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.16% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.69% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.45% | 95.62% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 87.22% | 97.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.87% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.45% | 92.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.15% | 94.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.83% | 94.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.46% | 91.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.53% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163184631 |
| LOTUS | LTS0051806 |
| wikiData | Q105155615 |