7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-3-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
| Internal ID | 58ec7c0f-69bc-4802-87fd-499bec3ef24b |
| Taxonomy | Organoheterocyclic compounds > Azolines > Isoxazolines |
| IUPAC Name | 7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-3-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | COC1=C(C(C2(CC(=NO2)C(=O)NCCC(CNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)O)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C(C(C2(CC(=NO2)C(=O)NCCC(CNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)O)C=C1Br)O)Br |
| InChI | InChI=1S/C24H26Br4N4O9/c1-38-17-11(25)5-23(19(34)15(17)27)7-13(31-40-23)21(36)29-4-3-10(33)9-30-22(37)14-8-24(41-32-14)6-12(26)18(39-2)16(28)20(24)35/h5-6,10,19-20,33-35H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,37) |
| InChI Key | AROOVIRXACQMLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26Br4N4O9 |
| Molecular Weight | 834.10 g/mol |
| Exact Mass | 833.83923 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-3-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/d88de690-8601-11ee-b029-690666cb11a7.jpg "2D Structure of 7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-3-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8034 | 80.34% |
| Caco-2 | - | 0.8397 | 83.97% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6178 | 61.78% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4791 | 47.91% |
| P-glycoprotein inhibitior | + | 0.6840 | 68.40% |
| P-glycoprotein substrate | + | 0.7227 | 72.27% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.6853 | 68.53% |
| CYP2D6 inhibition | - | 0.8631 | 86.31% |
| CYP1A2 inhibition | - | 0.7901 | 79.01% |
| CYP2C8 inhibition | - | 0.7217 | 72.17% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4474 | 44.74% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4909 | 49.09% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5764 | 57.64% |
| skin sensitisation | - | 0.8206 | 82.06% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | III | 0.5662 | 56.62% |
| Estrogen receptor binding | + | 0.6930 | 69.30% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | + | 0.5501 | 55.01% |
| Glucocorticoid receptor binding | + | 0.5972 | 59.72% |
| Aromatase binding | + | 0.6447 | 64.47% |
| PPAR gamma | + | 0.6014 | 60.14% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7093 | 70.93% |
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 | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.13% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.53% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.58% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.67% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.53% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.68% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.61% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.24% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
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 | 14636483 |
| LOTUS | LTS0134115 |
| wikiData | Q103816374 |