4-Butan-2-yl-13-(2-methylpropyl)-19-oxa-2,5,11,14-tetrazatetracyclo[8.8.1.02,16.07,11]nonadecane-3,6,12,15-tetrone
| Internal ID | aa74bb28-48b6-4c30-8d6b-3fe012e099ac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 4-butan-2-yl-13-(2-methylpropyl)-19-oxa-2,5,11,14-tetrazatetracyclo[8.8.1.02,16.07,11]nonadecane-3,6,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34N4O5/c1-5-12(4)18-22(30)26-14-6-9-17(26)31-16-8-7-15(20(28)24-18)25(16)21(29)13(10-11(2)3)23-19(14)27/h11-18H,5-10H2,1-4H3,(H,23,27)(H,24,28) |
| InChI Key | XITLRNMYNJUDBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34N4O5 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.25292020 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-Butan-2-yl-13-(2-methylpropyl)-19-oxa-2,5,11,14-tetrazatetracyclo[8.8.1.02,16.07,11]nonadecane-3,6,12,15-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/1d3ed970-8153-11ee-85b7-c1b6b643decc.jpg "2D Structure of 4-Butan-2-yl-13-(2-methylpropyl)-19-oxa-2,5,11,14-tetrazatetracyclo[8.8.1.02,16.07,11]nonadecane-3,6,12,15-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.5922 | 59.22% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4134 | 41.34% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | - | 0.6222 | 62.22% |
| P-glycoprotein inhibitior | - | 0.4847 | 48.47% |
| P-glycoprotein substrate | + | 0.5258 | 52.58% |
| CYP3A4 substrate | + | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.8598 | 85.98% |
| CYP2C9 inhibition | - | 0.8966 | 89.66% |
| CYP2C19 inhibition | - | 0.8615 | 86.15% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.9185 | 91.85% |
| CYP2C8 inhibition | - | 0.9012 | 90.12% |
| CYP inhibitory promiscuity | - | 0.9530 | 95.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9439 | 94.39% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6828 | 68.28% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8506 | 85.06% |
| Acute Oral Toxicity (c) | III | 0.6241 | 62.41% |
| Estrogen receptor binding | + | 0.6058 | 60.58% |
| Androgen receptor binding | + | 0.5303 | 53.03% |
| Thyroid receptor binding | + | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | - | 0.4688 | 46.88% |
| Aromatase binding | - | 0.6041 | 60.41% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4100 | 41.00% |
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 | 98.34% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.38% | 96.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.50% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.30% | 94.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.28% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.28% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.29% | 90.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.83% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.80% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.27% | 98.57% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.05% | 92.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.18% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.01% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.89% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.79% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.67% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063566 |
| LOTUS | LTS0252408 |
| wikiData | Q105328741 |