11-Methyl-5-(11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridec-2-en-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
| Internal ID | c0cb578d-ed27-4ecc-ada8-7a7d23b17e86 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives |
| IUPAC Name | 11-methyl-5-(11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridec-2-en-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| SMILES (Canonical) | CN1CC2CC(C1)C3=C(CCC(=O)N3C2)C4=CC=C5C6CC(CN(C6)C)CN5C4=O |
| SMILES (Isomeric) | CN1CC2CC(C1)C3=C(CCC(=O)N3C2)C4=CC=C5C6CC(CN(C6)C)CN5C4=O |
| InChI | InChI=1S/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3 |
| InChI Key | IHFWMWVUSYTWDE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32N4O2 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.25252628 g/mol |
| Topological Polar Surface Area (TPSA) | 47.10 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| AC1L9DQ2 |
![2D Structure of 11-Methyl-5-(11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridec-2-en-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/995fb510-8566-11ee-98be-9b4be7c062a5.jpg "2D Structure of 11-Methyl-5-(11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridec-2-en-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.5951 | 59.51% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7875 | 78.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7768 | 77.68% |
| P-glycoprotein inhibitior | - | 0.4619 | 46.19% |
| P-glycoprotein substrate | + | 0.5953 | 59.53% |
| CYP3A4 substrate | + | 0.6306 | 63.06% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7141 | 71.41% |
| CYP3A4 inhibition | + | 0.5218 | 52.18% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.6936 | 69.36% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.6259 | 62.59% |
| CYP2C8 inhibition | - | 0.8975 | 89.75% |
| CYP inhibitory promiscuity | - | 0.5946 | 59.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6303 | 63.03% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4019 | 40.19% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6554 | 65.54% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6639 | 66.39% |
| Acute Oral Toxicity (c) | III | 0.6347 | 63.47% |
| Estrogen receptor binding | - | 0.5215 | 52.15% |
| Androgen receptor binding | + | 0.5869 | 58.69% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.6690 | 66.90% |
| Aromatase binding | + | 0.7091 | 70.91% |
| PPAR gamma | + | 0.6159 | 61.59% |
| Honey bee toxicity | - | 0.8136 | 81.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8304 | 83.04% |
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 | 95.01% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.46% | 90.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.91% | 98.46% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.75% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.05% | 91.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.95% | 92.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.64% | 94.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.49% | 91.49% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.39% | 95.53% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.17% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 4486396 |
| LOTUS | LTS0042802 |
| wikiData | Q27106418 |