7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
| Internal ID | a7d52a16-8398-4a79-9687-05ad11a274dd |
| Taxonomy | Organoheterocyclic compounds > Azolines > Isoxazolines |
| IUPAC Name | 7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28Br4N4O7/c1-38-18-12(26)7-24(20(34)16(18)28)9-14(32-11-24)22(36)30-5-3-4-6-31-23(37)15-10-25(40-33-15)8-13(27)19(39-2)17(29)21(25)35/h7-8,20-21,34-35H,3-6,9-11H2,1-2H3,(H,30,36)(H,31,37) |
| InChI Key | TXXZXTFOPHJWJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28Br4N4O7 |
| Molecular Weight | 816.10 g/mol |
| Exact Mass | 815.86505 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/0c20ebd0-820a-11ee-8833-2f32e72b00f1.jpg "2D Structure of 7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]butyl]-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 | + | 0.9224 | 92.24% |
| Caco-2 | - | 0.8375 | 83.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6127 | 61.27% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6574 | 65.74% |
| P-glycoprotein inhibitior | + | 0.6915 | 69.15% |
| P-glycoprotein substrate | + | 0.7693 | 76.93% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 0.6003 | 60.03% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.7506 | 75.06% |
| CYP2C19 inhibition | - | 0.6607 | 66.07% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | - | 0.8007 | 80.07% |
| CYP2C8 inhibition | - | 0.5908 | 59.08% |
| CYP inhibitory promiscuity | - | 0.7980 | 79.80% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.7810 | 78.10% |
| Carcinogenicity (trinary) | Non-required | 0.4303 | 43.03% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7464 | 74.64% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5275 | 52.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5017 | 50.17% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4949 | 49.49% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | + | 0.6524 | 65.24% |
| Androgen receptor binding | + | 0.6798 | 67.98% |
| Thyroid receptor binding | + | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | + | 0.5814 | 58.14% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.5751 | 57.51% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6962 | 69.62% |
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 | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.97% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.65% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.35% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.96% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 84.03% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.50% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.37% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.57% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.42% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.35% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
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 | 162970741 |
| LOTUS | LTS0021965 |
| wikiData | Q105267152 |