spongiadioxin A methyl ether
| Internal ID | 6a0a3b42-2034-4a64-9974-0bc221c7ef16 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins |
| IUPAC Name | 1,2,7,9-tetrabromo-4-methoxydibenzo-p-dioxin |
| SMILES (Canonical) | COC1=CC(=C(C2=C1OC3=C(O2)C(=CC(=C3)Br)Br)Br)Br |
| SMILES (Isomeric) | COC1=CC(=C(C2=C1OC3=C(O2)C(=CC(=C3)Br)Br)Br)Br |
| InChI | InChI=1S/C13H6Br4O3/c1-18-8-4-6(15)10(17)13-12(8)19-9-3-5(14)2-7(16)11(9)20-13/h2-4H,1H3 |
| InChI Key | FGKHPHARFIXFMH-UHFFFAOYSA-N |
| Popularity | 2 references 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 |
| RefChem:184999 |
| 1,2,7,9-tetrabromo-4-methoxydibenzo-p-dioxin |
| CHEMBL483851 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5302 | 53.02% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5806 | 58.06% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9917 | 99.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8066 | 80.66% |
| P-glycoprotein inhibitior | - | 0.8081 | 80.81% |
| P-glycoprotein substrate | - | 0.9403 | 94.03% |
| CYP3A4 substrate | - | 0.5331 | 53.31% |
| 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 | - | 0.6150 | 61.50% |
| 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 | + | 0.8185 | 81.85% |
| Skin irritation | - | 0.6441 | 64.41% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4775 | 47.75% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5166 | 51.66% |
| skin sensitisation | - | 0.8172 | 81.72% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | III | 0.5442 | 54.42% |
| Estrogen receptor binding | + | 0.8156 | 81.56% |
| Androgen receptor binding | - | 0.6250 | 62.50% |
| Thyroid receptor binding | + | 0.6793 | 67.93% |
| Glucocorticoid receptor binding | + | 0.8496 | 84.96% |
| Aromatase binding | + | 0.7310 | 73.10% |
| PPAR gamma | + | 0.8421 | 84.21% |
| Honey bee toxicity | - | 0.7087 | 70.87% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.57% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.42% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.25% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.17% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.41% | 89.62% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 80.67% | 86.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10673765 |
| LOTUS | LTS0119840 |
| wikiData | Q104994934 |