(1'S,5R,6'R)-4'-bromo-N-[4-[[(1'S,5S,6'R)-4'-bromo-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carbonyl]amino]butyl]-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxamide
| Internal ID | 2931a1f3-3148-49d1-808d-dd730cb56a10 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1'S,5R,6'R)-4'-bromo-N-[4-[[(1'S,5S,6'R)-4'-bromo-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carbonyl]amino]butyl]-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxamide |
| SMILES (Canonical) | C1C(=NOC12C=C(C(=O)C3C2O3)Br)C(=O)NCCCCNC(=O)C4=NOC5(C4)C=C(C(=O)C6C5O6)Br |
| SMILES (Isomeric) | C1C(=NO[C@@]12C=C(C(=O)[C@H]3[C@@H]2O3)Br)C(=O)NCCCCNC(=O)C4=NO[C@@]5(C4)C=C(C(=O)[C@H]6[C@@H]5O6)Br |
| InChI | InChI=1S/C22H20Br2N4O8/c23-9-5-21(17-15(33-17)13(9)29)7-11(27-35-21)19(31)25-3-1-2-4-26-20(32)12-8-22(36-28-12)6-10(24)14(30)16-18(22)34-16/h5-6,15-18H,1-4,7-8H2,(H,25,31)(H,26,32)/t15-,16-,17-,18-,21-,22+/m0/s1 |
| InChI Key | OPMAEHVWCSXSKG-KIHPVRBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20Br2N4O8 |
| Molecular Weight | 628.20 g/mol |
| Exact Mass | 627.96274 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (1'S,5R,6'R)-4'-bromo-N-[4-[[(1'S,5S,6'R)-4'-bromo-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carbonyl]amino]butyl]-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/0d1e5ff0-856a-11ee-beb3-3d824f3a9066.jpg "2D Structure of (1'S,5R,6'R)-4'-bromo-N-[4-[[(1'S,5S,6'R)-4'-bromo-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carbonyl]amino]butyl]-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9518 | 95.18% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5546 | 55.46% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6086 | 60.86% |
| P-glycoprotein inhibitior | + | 0.7104 | 71.04% |
| P-glycoprotein substrate | - | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.5775 | 57.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | - | 0.5472 | 54.72% |
| CYP2C9 inhibition | - | 0.7227 | 72.27% |
| CYP2C19 inhibition | - | 0.6496 | 64.96% |
| CYP2D6 inhibition | - | 0.8540 | 85.40% |
| CYP1A2 inhibition | - | 0.7162 | 71.62% |
| CYP2C8 inhibition | - | 0.8302 | 83.02% |
| CYP inhibitory promiscuity | - | 0.6806 | 68.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7748 | 77.48% |
| Carcinogenicity (trinary) | Non-required | 0.4273 | 42.73% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5524 | 55.24% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5413 | 54.13% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6172 | 61.72% |
| Acute Oral Toxicity (c) | III | 0.5592 | 55.92% |
| Estrogen receptor binding | + | 0.6249 | 62.49% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | - | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.5880 | 58.80% |
| Aromatase binding | + | 0.6287 | 62.87% |
| PPAR gamma | + | 0.6816 | 68.16% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8268 | 82.68% |
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 | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.18% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.24% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.54% | 89.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.42% | 91.24% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.47% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162899425 |
| LOTUS | LTS0136214 |
| wikiData | Q105196431 |