Asperparaline B
| Internal ID | 7ff56bf3-93a3-4263-a6e9-48dbf3129115 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1S,6S,7R,9S,11S)-6,10,10,13-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)20-14(17)24)16(2,3)12(18)7-19(11,22)15(25)21(18)4/h11-12H,5-10H2,1-4H3,(H,20,23,24)/t11-,12-,17-,18+,19+/m0/s1 |
| InChI Key | LXDQBSJJUVATBH-IAEISPRFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H27N3O3 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,6S,7R,9S,11S)-6,10,10,13-tetramethylspiro(3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane-11,3'-pyrrolidine)-2',5',14-trione |
| (1S,6S,7R,9S,11S)-6,10,10,13-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione |
| RefChem:115035 |
| SCHEMBL29676902 |
| CHEBI:204144 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9654 | 96.54% |
| Caco-2 | + | 0.5889 | 58.89% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.5463 | 54.63% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8463 | 84.63% |
| P-glycoprotein inhibitior | - | 0.7742 | 77.42% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6382 | 63.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6913 | 69.13% |
| CYP3A4 inhibition | - | 0.9697 | 96.97% |
| CYP2C9 inhibition | - | 0.8720 | 87.20% |
| CYP2C19 inhibition | - | 0.8952 | 89.52% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8942 | 89.42% |
| CYP2C8 inhibition | - | 0.8598 | 85.98% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.8577 | 85.77% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3661 | 36.61% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5920 | 59.20% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6235 | 62.35% |
| Acute Oral Toxicity (c) | III | 0.6611 | 66.11% |
| Estrogen receptor binding | + | 0.6256 | 62.56% |
| Androgen receptor binding | + | 0.6896 | 68.96% |
| Thyroid receptor binding | + | 0.6056 | 60.56% |
| Glucocorticoid receptor binding | - | 0.5050 | 50.50% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | - | 0.5398 | 53.98% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4198 | 41.98% |
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 | 96.97% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.43% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.16% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.82% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.37% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.33% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.44% | 91.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.04% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.57% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.11% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.00% | 93.99% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.55% | 95.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.17% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.61% | 91.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.28% | 90.08% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.07% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101007632 |
| LOTUS | LTS0105229 |
| wikiData | Q77384122 |