aplysinone B
| Internal ID | 545f17d9-6fa6-4751-bb08-3de04d16d1ff |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5S,6R,7S)-7,9-dibromo-N-[5-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide |
| SMILES (Canonical) | C1C(=NOC12C=C(C(=O)C(C2O)Br)Br)C(=O)NCCCCCNC(=O)C3=NOC4(C3)C=C(C(=O)C(C4O)Br)Br |
| SMILES (Isomeric) | C1C(=NO[C@]12C=C(C(=O)[C@H]([C@@H]2O)Br)Br)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C(=O)[C@H]([C@@H]4O)Br)Br |
| InChI | InChI=1S/C23H24Br4N4O8/c24-10-6-22(18(34)14(26)16(10)32)8-12(30-38-22)20(36)28-4-2-1-3-5-29-21(37)13-9-23(39-31-13)7-11(25)17(33)15(27)19(23)35/h6-7,14-15,18-19,34-35H,1-5,8-9H2,(H,28,36)(H,29,37)/t14-,15-,18+,19+,22-,23-/m1/s1 |
| InChI Key | XZZXVTRWUWMFQH-IXJQUZSASA-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) | 176.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| (5S,6R,7S)-7,9-dibromo-N-(5-(((5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro(4.5)deca-2,9-diene-3-carbonyl)amino)pentyl)-6-hydroxy-8-oxo-1-oxa-2-azaspiro(4.5)deca-2,9-diene-3-carboxamide |
| (5S,6R,7S)-7,9-dibromo-N-[5-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide |
| RefChem:113457 |
| CHEMBL388324 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9396 | 93.96% |
| Caco-2 | - | 0.8536 | 85.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6576 | 65.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6319 | 63.19% |
| P-glycoprotein inhibitior | + | 0.7016 | 70.16% |
| P-glycoprotein substrate | - | 0.5249 | 52.49% |
| CYP3A4 substrate | + | 0.5770 | 57.70% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.7589 | 75.89% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | - | 0.6881 | 68.81% |
| CYP2D6 inhibition | - | 0.8639 | 86.39% |
| CYP1A2 inhibition | - | 0.7697 | 76.97% |
| CYP2C8 inhibition | - | 0.8576 | 85.76% |
| CYP inhibitory promiscuity | - | 0.8162 | 81.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7748 | 77.48% |
| Carcinogenicity (trinary) | Non-required | 0.4078 | 40.78% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9088 | 90.88% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7295 | 72.95% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5212 | 52.12% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.6136 | 61.36% |
| Androgen receptor binding | + | 0.7102 | 71.02% |
| Thyroid receptor binding | - | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | - | 0.4732 | 47.32% |
| Aromatase binding | + | 0.6264 | 62.64% |
| PPAR gamma | + | 0.6296 | 62.96% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5524 | 55.24% |
| Fish aquatic toxicity | + | 0.7374 | 73.74% |
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 | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.46% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.14% | 92.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.12% | 91.24% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.64% | 90.48% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.25% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.12% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.07% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.58% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.64% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.11% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23661639 |
| LOTUS | LTS0048171 |
| wikiData | Q105345271 |