[(1aR,2R,2aR,5R,5aR,6R,6aS)-5-benzyl-2-[(E,4R,6S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl]-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate
| Internal ID | d140efb5-d610-4a2d-9dff-b3908e823b3a |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | [(1aR,2R,2aR,5R,5aR,6R,6aS)-5-benzyl-2-[(E,4R,6S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl]-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate |
| SMILES (Canonical) | CC1C2C(NC(=O)C2(C(C3C1(O3)C)C=CCC(C)C(=O)C(C)(CC(OC)OC)O)OC(=O)OC)CC4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2[C@H](NC(=O)[C@@]2([C@@H]([C@@H]3[C@]1(O3)C)/C=C/C[C@@H](C)C(=O)[C@](C)(CC(OC)OC)O)OC(=O)OC)CC4=CC=CC=C4 |
| InChI | InChI=1S/C31H43NO9/c1-18(25(33)29(3,36)17-23(37-5)38-6)12-11-15-21-26-30(4,40-26)19(2)24-22(16-20-13-9-8-10-14-20)32-27(34)31(21,24)41-28(35)39-7/h8-11,13-15,18-19,21-24,26,36H,12,16-17H2,1-7H3,(H,32,34)/b15-11+/t18-,19-,21-,22-,24-,26-,29+,30+,31+/m1/s1 |
| InChI Key | HIZYZLIYBVEMDE-RUJDXIQBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H43NO9 |
| Molecular Weight | 573.70 g/mol |
| Exact Mass | 573.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1aR,2R,2aR,5R,5aR,6R,6aS)-5-benzyl-2-[(E,4R,6S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl]-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate](https://plantaedb.com/storage/docs/compounds/2023/11/018a6450-85d0-11ee-8e48-93619f259433.jpg "2D Structure of [(1aR,2R,2aR,5R,5aR,6R,6aS)-5-benzyl-2-[(E,4R,6S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl]-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.40% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.25% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.31% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.94% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.88% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.75% | 97.25% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.15% | 94.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.00% | 92.88% |
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 | 163185280 |
| LOTUS | LTS0192129 |
| wikiData | Q105029122 |