Aplysinone D
| Internal ID | 755ca975-b43b-4156-9fae-70ac03165e35 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R,7S)-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) | |
| SMILES (Isomeric) | |
| 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-/m1/s1 |
| InChI Key | ONDRQQMSEBCZNC-JFCOBKCCSA-N |
| Popularity | 2 references 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 |
| (5S,6R)-7,9-dibromo-N-(4-(((5S,6R,7S)-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 |
| (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R,7S)-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 |
| RefChem:113459 |
| CHEMBL425659 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 44424475 |
| LOTUS | LTS0092771 |
| wikiData | Q105194607 |