spongotine C
| Internal ID | 5319dfc8-9abd-4f59-813c-557882b36be2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (6-bromo-1H-indol-3-yl)-[5-(6-bromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]methanone |
| SMILES (Canonical) | C1C(NC(=N1)C(=O)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br |
| SMILES (Isomeric) | C1C(NC(=N1)C(=O)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br |
| InChI | InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(26-18)19(27)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,25,26) |
| InChI Key | YFOAHBJMHACINK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H14Br2N4O |
| Molecular Weight | 486.20 g/mol |
| Exact Mass | 485.95139 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL219505 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.7174 | 71.74% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3573 | 35.73% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | + | 0.5883 | 58.83% |
| P-glycoprotein substrate | - | 0.6877 | 68.77% |
| CYP3A4 substrate | + | 0.5649 | 56.49% |
| 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 | - | 0.5739 | 57.39% |
| 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 | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7837 | 78.37% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8826 | 88.26% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | + | 0.7354 | 73.54% |
| Androgen receptor binding | + | 0.7769 | 77.69% |
| Thyroid receptor binding | + | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.6847 | 68.47% |
| Aromatase binding | + | 0.7475 | 74.75% |
| PPAR gamma | + | 0.7854 | 78.54% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.72% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.54% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.58% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.01% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.80% | 92.94% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.81% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.48% | 98.59% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.60% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.13% | 94.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.41% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.49% | 99.23% |
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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| PubChem | 16104846 |
| LOTUS | LTS0030359 |
| wikiData | Q105347712 |