[4-[4-[(5R,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]phenyl] acetate
| Internal ID | e74be470-1f2c-45fc-a345-efba9650b91b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | [4-[4-[(5R,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H38N2O14/c1-8-17(3)29-34(44)38(47)36(18(4)9-2,35(45)37(29)46)51-26-16-23(12-15-25(26)52-38)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-44,46H,8-9H2,1-7H3/t17-,18+,36+,38+/m0/s1 |
| InChI Key | ULLCSSTZNGODKE-YOAXYMDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H38N2O14 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.23230389 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [4-[4-[(5R,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c3cf1330-822f-11ee-b31f-c9ace13a60e8.jpg "2D Structure of [4-[4-[(5R,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]phenyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.87% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.21% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.17% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.78% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.66% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.17% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.75% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 92.16% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.61% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.80% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.19% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.00% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.36% | 95.64% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.14% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.91% | 96.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.45% | 95.34% |
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 | 90671616 |
| LOTUS | LTS0044489 |
| wikiData | Q105275197 |