(1R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one
| Internal ID | b1e70a59-1981-4435-b9c4-895b4a7610aa |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | (1R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one |
| SMILES (Canonical) | C1CCN2CC3CC(C2C1)CN4C3=CCCC4=O |
| SMILES (Isomeric) | C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4C3=CCCC4=O |
| InChI | InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12-,13+/m1/s1 |
| InChI Key | GSQQGCZVTAUICD-UPJWGTAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22N2O |
| Molecular Weight | 246.35 g/mol |
| Exact Mass | 246.173213330 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r9r10s-715-diazatetracyclo77102701015heptadec-2-en-6-one.jpg "2D Structure of (1R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.8169 | 81.69% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5703 | 57.03% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9462 | 94.62% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6826 | 68.26% |
| P-glycoprotein inhibitior | - | 0.9379 | 93.79% |
| P-glycoprotein substrate | - | 0.7010 | 70.10% |
| CYP3A4 substrate | + | 0.5196 | 51.96% |
| CYP2C9 substrate | - | 0.6276 | 62.76% |
| CYP2D6 substrate | + | 0.4366 | 43.66% |
| CYP3A4 inhibition | - | 0.8799 | 87.99% |
| CYP2C9 inhibition | - | 0.8658 | 86.58% |
| CYP2C19 inhibition | - | 0.6671 | 66.71% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.6541 | 65.41% |
| CYP2C8 inhibition | - | 0.9432 | 94.32% |
| CYP inhibitory promiscuity | - | 0.6181 | 61.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5764 | 57.64% |
| Eye corrosion | - | 0.9441 | 94.41% |
| Eye irritation | - | 0.7382 | 73.82% |
| Skin irritation | - | 0.7007 | 70.07% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4471 | 44.71% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7044 | 70.44% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | - | 0.7528 | 75.28% |
| Androgen receptor binding | - | 0.6317 | 63.17% |
| Thyroid receptor binding | - | 0.6663 | 66.63% |
| Glucocorticoid receptor binding | + | 0.5857 | 58.57% |
| Aromatase binding | - | 0.8570 | 85.70% |
| PPAR gamma | - | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.9041 | 90.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.7870 | 78.70% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.71% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.67% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.77% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.52% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.41% | 92.50% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.70% | 91.96% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.77% | 91.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51018075 |
| LOTUS | LTS0127769 |
| wikiData | Q105017591 |