9xi-O-2(2,3-dimethylbut-3-enyl)brevianamide Q
| Internal ID | 3f343ee3-88b6-4efb-a49d-2020fc8f5e34 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 8a-(2,3-dimethylbut-3-en-2-yloxy)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | CC(=C)C(C)(C)OC12CCCN1C(=O)C(=CC3=C(NC4=CC=CC=C43)C(C)(C)C=C)NC2=O |
| SMILES (Isomeric) | CC(=C)C(C)(C)OC12CCCN1C(=O)C(=CC3=C(NC4=CC=CC=C43)C(C)(C)C=C)NC2=O |
| InChI | InChI=1S/C27H33N3O3/c1-8-25(4,5)22-19(18-12-9-10-13-20(18)28-22)16-21-23(31)30-15-11-14-27(30,24(32)29-21)33-26(6,7)17(2)3/h8-10,12-13,16,28H,1-2,11,14-15H2,3-7H3,(H,29,32) |
| InChI Key | FRBBRXZVWXUWHM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H33N3O3 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.7596 | 75.96% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8303 | 83.03% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6066 | 60.66% |
| BSEP inhibitior | + | 0.9878 | 98.78% |
| P-glycoprotein inhibitior | + | 0.7539 | 75.39% |
| P-glycoprotein substrate | - | 0.5128 | 51.28% |
| CYP3A4 substrate | + | 0.6750 | 67.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.6372 | 63.72% |
| CYP2C9 inhibition | - | 0.6535 | 65.35% |
| CYP2C19 inhibition | - | 0.6651 | 66.51% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.5710 | 57.10% |
| CYP2C8 inhibition | + | 0.5521 | 55.21% |
| CYP inhibitory promiscuity | + | 0.6638 | 66.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5391 | 53.91% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7800 | 78.00% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | + | 0.6236 | 62.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5167 | 51.67% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7561 | 75.61% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.8508 | 85.08% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | + | 0.7859 | 78.59% |
| Glucocorticoid receptor binding | + | 0.6919 | 69.19% |
| Aromatase binding | + | 0.6801 | 68.01% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.7694 | 76.94% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9371 | 93.71% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.88% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.09% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.91% | 93.99% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.85% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.66% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.59% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.91% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.39% | 85.14% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.93% | 80.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.03% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.87% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.24% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.27% | 96.39% |
| CHEMBL5028 | O14672 | ADAM10 | 81.97% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588057 |
| LOTUS | LTS0078701 |
| wikiData | Q104166699 |