(2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-8-(2-phenylethyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
| Internal ID | ae6f71b1-b6a9-4b89-9c32-94c6b92f6cd5 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-8-(2-phenylethyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | CC(=CC(=O)CC1(CCC2=C(C=C3C(=C2O1)CN(C3=O)CCC4=CC=CC=C4)OC)C)C |
| SMILES (Isomeric) | CC(=CC(=O)C[C@@]1(CCC2=C(C=C3C(=C2O1)CN(C3=O)CCC4=CC=CC=C4)OC)C)C |
| InChI | InChI=1S/C27H31NO4/c1-18(2)14-20(29)16-27(3)12-10-21-24(31-4)15-22-23(25(21)32-27)17-28(26(22)30)13-11-19-8-6-5-7-9-19/h5-9,14-15H,10-13,16-17H2,1-4H3/t27-/m0/s1 |
| InChI Key | VSETXQQLPHMGQF-MHZLTWQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31NO4 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-8-(2-phenylethyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2bfff350-8617-11ee-819c-a76d45d2668f.jpg "2D Structure of (2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-8-(2-phenylethyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.35% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.49% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.95% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.05% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.98% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.73% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.85% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.54% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.54% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.43% | 89.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.51% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.51% | 90.20% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.27% | 85.83% |
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 | 163012648 |
| LOTUS | LTS0088855 |
| wikiData | Q105292165 |