7-Benzyl-4-butan-2-yl-10-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1,3,11,13-tetraene-6,9-dione
| Internal ID | 5400a5f0-eb2d-406a-b9b8-b65d76a3121c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 7-benzyl-4-butan-2-yl-10-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1,3,11,13-tetraene-6,9-dione |
| SMILES (Canonical) | CCC(C)C1=C2N=C3C(C=CC=CO3)(C(=O)N2C(C(=O)N1)CC4=CC=CC=C4)OC |
| SMILES (Isomeric) | CCC(C)C1=C2N=C3C(C=CC=CO3)(C(=O)N2C(C(=O)N1)CC4=CC=CC=C4)OC |
| InChI | InChI=1S/C23H25N3O4/c1-4-15(2)18-19-25-21-23(29-3,12-8-9-13-30-21)22(28)26(19)17(20(27)24-18)14-16-10-6-5-7-11-16/h5-13,15,17H,4,14H2,1-3H3,(H,24,27) |
| InChI Key | HFZOLZVOTSSKSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25N3O4 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 80.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| AKOS040739313 |
| T130240 |
![2D Structure of 7-Benzyl-4-butan-2-yl-10-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1,3,11,13-tetraene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8983f6c0-858b-11ee-b44f-e77175dcea31.jpg "2D Structure of 7-Benzyl-4-butan-2-yl-10-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1,3,11,13-tetraene-6,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.6523 | 65.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3372 | 33.72% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9053 | 90.53% |
| P-glycoprotein inhibitior | + | 0.8594 | 85.94% |
| P-glycoprotein substrate | + | 0.5120 | 51.20% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.5132 | 51.32% |
| CYP2C9 inhibition | - | 0.7195 | 71.95% |
| CYP2C19 inhibition | - | 0.6669 | 66.69% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.6778 | 67.78% |
| CYP2C8 inhibition | + | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | - | 0.5697 | 56.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9814 | 98.14% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9391 | 93.91% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5758 | 57.58% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.6506 | 65.06% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | + | 0.6407 | 64.07% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7942 | 79.42% |
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 | 99.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.89% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.47% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.32% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.76% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.18% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.73% | 92.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.76% | 93.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.49% | 97.64% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.34% | 95.34% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.17% | 89.44% |
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 | 75599931 |
| LOTUS | LTS0239929 |
| wikiData | Q104167809 |