Spongotine B
| Internal ID | 424a8dce-2486-4464-a751-a34e570f45e2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (6-bromo-1H-indol-3-yl)-[5-(1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15BrN4O/c21-11-5-6-13-15(9-23-17(13)7-11)19(26)20-24-10-18(25-20)14-8-22-16-4-2-1-3-12(14)16/h1-9,18,22-23H,10H2,(H,24,25) |
| InChI Key | CIFUWIGYZJXRFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H15BrN4O |
| Molecular Weight | 407.30 g/mol |
| Exact Mass | 406.04292 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL373574 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.6187 | 61.87% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3573 | 35.73% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9259 | 92.59% |
| P-glycoprotein inhibitior | + | 0.5907 | 59.07% |
| P-glycoprotein substrate | - | 0.6665 | 66.65% |
| CYP3A4 substrate | + | 0.6377 | 63.77% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | + | 0.6541 | 65.41% |
| CYP2C9 inhibition | - | 0.5433 | 54.33% |
| CYP2C19 inhibition | + | 0.5474 | 54.74% |
| CYP2D6 inhibition | - | 0.6834 | 68.34% |
| CYP1A2 inhibition | + | 0.8699 | 86.99% |
| CYP2C8 inhibition | + | 0.5882 | 58.82% |
| CYP inhibitory promiscuity | + | 0.7520 | 75.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7094 | 70.94% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8135 | 81.35% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5060 | 50.60% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8889 | 88.89% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | + | 0.8512 | 85.12% |
| Androgen receptor binding | + | 0.8334 | 83.34% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.6661 | 66.61% |
| Aromatase binding | + | 0.7878 | 78.78% |
| PPAR gamma | + | 0.8311 | 83.11% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5104 | 51.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.32% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.07% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.07% | 89.44% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.79% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.72% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.35% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.17% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.08% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 82.64% | 96.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.32% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.95% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.70% | 89.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.63% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.10% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16104848 |
| LOTUS | LTS0024619 |
| wikiData | Q104959724 |