(5S,6R)-7,9-dibromo-N-[4-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
| Internal ID | b8205bce-c5d3-4b9a-bae5-a945da904c03 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]butyl]-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)NCCCCNC(=O)C3=NOC4(C3)C=C(C(=O)C(C4O)Br)Br)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C(=O)[C@@H]([C@@H]4O)Br)Br)C=C1Br)O)Br |
| InChI | InChI=1S/C23H24Br4N4O8/c1-37-17-11(25)7-23(19(34)15(17)27)9-13(31-39-23)21(36)29-5-3-2-4-28-20(35)12-8-22(38-30-12)6-10(24)16(32)14(26)18(22)33/h6-7,14,18-19,33-34H,2-5,8-9H2,1H3,(H,28,35)(H,29,36)/t14-,18-,19-,22+,23+/m0/s1 |
| InChI Key | ONDRQQMSEBCZNC-ONIYMPRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H24Br4N4O8 |
| Molecular Weight | 804.10 g/mol |
| Exact Mass | 803.82867 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-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/a660a660-856c-11ee-9246-f3ae28ada3b5.jpg "2D Structure of (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-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 | + | 0.9299 | 92.99% |
| Caco-2 | - | 0.8476 | 84.76% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6398 | 63.98% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7554 | 75.54% |
| P-glycoprotein inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein substrate | + | 0.6588 | 65.88% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.7156 | 71.56% |
| CYP2C9 inhibition | - | 0.7267 | 72.67% |
| CYP2C19 inhibition | - | 0.6443 | 64.43% |
| CYP2D6 inhibition | - | 0.8594 | 85.94% |
| CYP1A2 inhibition | - | 0.7793 | 77.93% |
| CYP2C8 inhibition | - | 0.6473 | 64.73% |
| CYP inhibitory promiscuity | - | 0.7586 | 75.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7848 | 78.48% |
| Carcinogenicity (trinary) | Non-required | 0.4180 | 41.80% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7475 | 74.75% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5158 | 51.58% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5861 | 58.61% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5481 | 54.81% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.6559 | 65.59% |
| Androgen receptor binding | + | 0.6876 | 68.76% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6014 | 60.14% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.6155 | 61.55% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6799 | 67.99% |
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 | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.16% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.36% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.31% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.13% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 82.45% | 89.76% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.33% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 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 | 44424480 |
| LOTUS | LTS0054593 |
| wikiData | Q105194608 |