Eudistalbin B
| Internal ID | e423bace-99ef-4bb9-8b6e-b36ca3e58e28 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=NC=CC2=C1NC3=C2C=CC(=C3)Br |
| SMILES (Isomeric) | CC(C)CC(=O)C1=NC=CC2=C1NC3=C2C=CC(=C3)Br |
| InChI | InChI=1S/C16H15BrN2O/c1-9(2)7-14(20)16-15-12(5-6-18-16)11-4-3-10(17)8-13(11)19-15/h3-6,8-9,19H,7H2,1-2H3 |
| InChI Key | XOSUFKCIAJWIDK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H15BrN2O |
| Molecular Weight | 331.21 g/mol |
| Exact Mass | 330.03678 g/mol |
| Topological Polar Surface Area (TPSA) | 45.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL451283 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7219 | 72.19% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7329 | 73.29% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6652 | 66.52% |
| P-glycoprotein inhibitior | - | 0.7569 | 75.69% |
| P-glycoprotein substrate | - | 0.6642 | 66.42% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | + | 0.6449 | 64.49% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | + | 0.6672 | 66.72% |
| CYP2C9 inhibition | - | 0.7370 | 73.70% |
| CYP2C19 inhibition | + | 0.6209 | 62.09% |
| CYP2D6 inhibition | - | 0.7212 | 72.12% |
| CYP1A2 inhibition | + | 0.7913 | 79.13% |
| CYP2C8 inhibition | - | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | + | 0.8085 | 80.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8110 | 81.10% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4097 | 40.97% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9104 | 91.04% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | + | 0.6687 | 66.87% |
| Androgen receptor binding | + | 0.7957 | 79.57% |
| Thyroid receptor binding | + | 0.6026 | 60.26% |
| Glucocorticoid receptor binding | + | 0.7847 | 78.47% |
| Aromatase binding | + | 0.7870 | 78.70% |
| PPAR gamma | + | 0.6807 | 68.07% |
| Honey bee toxicity | - | 0.9262 | 92.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6551 | 65.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.56% | 93.24% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.59% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.99% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.49% | 97.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.05% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.95% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.42% | 94.80% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.18% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.15% | 99.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.31% | 89.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.05% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.52% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.81% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.80% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.29% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
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 | 23427263 |
| LOTUS | LTS0002776 |
| wikiData | Q105337907 |