Asperparaline A
| Internal ID | d484a7e7-f3bc-45e8-bdef-5ed4401392cf |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,6S,7R,9S,11S)-1',6,10,10,13-pentamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione |
| SMILES (Canonical) | CC1CCN2C13CC4C(C5(CC(=O)N(C5=O)C)CC4(C2)N(C3=O)C)(C)C |
| SMILES (Isomeric) | C[C@H]1CCN2[C@]13C[C@@H]4[C@@](C2)(C[C@@]5(C4(C)C)CC(=O)N(C5=O)C)N(C3=O)C |
| InChI | InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/t12-,13-,18-,19-,20+/m0/s1 |
| InChI Key | RTNMRJRMTGSUAE-ASTIPKKCSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H29N3O3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:68203 |
| RefChem:916365 |
| (1S,6S,7R,9S,11S)-1',6,10,10,13-pentamethylspiro(3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane-11,3'-pyrrolidine)-2',5',14-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9382 | 93.82% |
| Caco-2 | + | 0.7001 | 70.01% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6103 | 61.03% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8044 | 80.44% |
| P-glycoprotein inhibitior | - | 0.6943 | 69.43% |
| P-glycoprotein substrate | + | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6881 | 68.81% |
| CYP3A4 inhibition | - | 0.9320 | 93.20% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.8921 | 89.21% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8863 | 88.63% |
| CYP2C8 inhibition | - | 0.8623 | 86.23% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6365 | 63.65% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.8305 | 83.05% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4464 | 44.64% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5045 | 50.45% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6208 | 62.08% |
| Acute Oral Toxicity (c) | III | 0.7558 | 75.58% |
| Estrogen receptor binding | + | 0.6550 | 65.50% |
| Androgen receptor binding | + | 0.7083 | 70.83% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5087 | 50.87% |
| PPAR gamma | - | 0.5669 | 56.69% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4622 | 46.22% |
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 | 97.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.21% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.95% | 93.40% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.70% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.04% | 91.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.89% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.64% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.74% | 95.38% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.72% | 95.27% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 81.15% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.72% | 94.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.67% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.00% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585852 |
| LOTUS | LTS0053021 |
| wikiData | Q77493306 |