Spongiadioxin B Methyl Ether
| Internal ID | c8bcdbfd-8d40-4bc1-b97b-59a5b01b046f |
| Taxonomy | Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins |
| IUPAC Name | 2,3,6,8-tetrabromo-1-methoxydibenzo-p-dioxin |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H6Br4O3/c1-18-13-10(17)6(15)4-9-12(13)20-8-3-5(14)2-7(16)11(8)19-9/h2-4H,1H3 |
| InChI Key | FZOJJZFOXVOHDE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H6Br4O3 |
| Molecular Weight | 529.80 g/mol |
| Exact Mass | 529.70095 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL484049 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5758 | 57.58% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5806 | 58.06% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9917 | 99.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7758 | 77.58% |
| P-glycoprotein inhibitior | - | 0.8382 | 83.82% |
| P-glycoprotein substrate | - | 0.9345 | 93.45% |
| CYP3A4 substrate | - | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4186 | 41.86% |
| CYP3A4 inhibition | + | 0.5115 | 51.15% |
| CYP2C9 inhibition | + | 0.7505 | 75.05% |
| CYP2C19 inhibition | + | 0.9284 | 92.84% |
| CYP2D6 inhibition | - | 0.6561 | 65.61% |
| CYP1A2 inhibition | + | 0.8724 | 87.24% |
| CYP2C8 inhibition | - | 0.6204 | 62.04% |
| CYP inhibitory promiscuity | + | 0.8583 | 85.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8720 | 87.20% |
| Carcinogenicity (trinary) | Danger | 0.4103 | 41.03% |
| Eye corrosion | - | 0.8953 | 89.53% |
| Eye irritation | + | 0.8068 | 80.68% |
| Skin irritation | - | 0.6441 | 64.41% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4499 | 44.99% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8172 | 81.72% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7871 | 78.71% |
| Acute Oral Toxicity (c) | III | 0.5442 | 54.42% |
| Estrogen receptor binding | + | 0.8273 | 82.73% |
| Androgen receptor binding | - | 0.6515 | 65.15% |
| Thyroid receptor binding | + | 0.7247 | 72.47% |
| Glucocorticoid receptor binding | + | 0.8319 | 83.19% |
| Aromatase binding | + | 0.7236 | 72.36% |
| PPAR gamma | + | 0.8533 | 85.33% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9120 | 91.20% |
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 | 92.42% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.50% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.03% | 94.80% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.81% | 96.74% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10506380 |
| LOTUS | LTS0103445 |
| wikiData | Q105005073 |