(1R,2R,9R,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
| Internal ID | 46d6e7ff-99dc-41c9-bbe8-831c8c951caf |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Matrine alkaloids |
| IUPAC Name | (1R,2R,9R,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| SMILES (Canonical) | C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] |
| SMILES (Isomeric) | C1C[C@@H]2[C@H]3CCC[N@+]4([C@H]3[C@H](CCC4)CN2C(=O)C1)[O-] |
| InChI | InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+,17-/m1/s1 |
| InChI Key | XVPBINOPNYFXID-PGRBJRSLSA-N |
| Popularity | 0 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. |
![2D Structure of (1R,2R,9R,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r9r13r17s-13-oxido-7-aza-13-azoniatetracyclo77102701317heptadecan-6-one.jpg "2D Structure of (1R,2R,9R,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4669 | 46.69% |
| Caco-2 | + | 0.6933 | 69.33% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5182 | 51.82% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7426 | 74.26% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.7675 | 76.75% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| 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 | - | 0.9377 | 93.77% |
| 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 | - | 0.6091 | 60.91% |
| 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 | - | 0.4633 | 46.33% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| 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 | + | 0.5739 | 57.39% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | + | 0.5973 | 59.73% |
| Androgen receptor binding | + | 0.6378 | 63.78% |
| Thyroid receptor binding | - | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | - | 0.4896 | 48.96% |
| Aromatase binding | - | 0.7982 | 79.82% |
| PPAR gamma | - | 0.7568 | 75.68% |
| Honey bee toxicity | - | 0.9062 | 90.62% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8791 | 87.91% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
631 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.91% | 91.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.84% | 92.94% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.31% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.76% | 93.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.49% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.37% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.27% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.76% | 92.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.68% | 91.38% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.82% | 80.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.12% | 96.09% |
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