[(1R)-1-[3-[(3'S,3aR,4R)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
| Internal ID | d5b9da73-7871-4e48-b095-b323bfc86973 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | [(1R)-1-[3-[(3'S,3aR,4R)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate |
| SMILES (Canonical) | CC(C)C(C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H](C1=NC2=CC=CC=C2C(=O)N1[C@H]3C[C@@]4([C@@H]5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C |
| InChI | InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3/t21-,22+,26+,29+/m0/s1 |
| InChI Key | CYNVLFGDEQQUPE-YPMWMNAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30N4O7 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.21144931 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(1R)-1-[3-[(3'S,3aR,4R)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a4753770-8582-11ee-be57-e1ef73f6f777.jpg "2D Structure of [(1R)-1-[3-[(3'S,3aR,4R)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.07% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.49% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.66% | 90.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.71% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.05% | 98.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.62% | 98.46% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.59% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.06% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.41% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139266809 |
| LOTUS | LTS0171873 |
| wikiData | Q104972438 |