3-Hydroxy-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
| Internal ID | 9713d7ee-3264-4414-849a-c3266db562c3 |
| 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 | 3-hydroxy-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione |
| SMILES (Canonical) | CC1C(=O)N2C(N1O)C3(CC(C(=O)O3)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C62 |
| SMILES (Isomeric) | CC1C(=O)N2C(N1O)C3(CC(C(=O)O3)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C62 |
| InChI | InChI=1S/C22H18N4O5/c1-12-18(27)25-16-9-5-3-7-14(16)22(21(25)26(12)30)10-17(20(29)31-22)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3 |
| InChI Key | LSEZQEFBFFRCNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18N4O5 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.12771969 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2f1b4c60-8548-11ee-b8c0-8582b68c351a.jpg "2D Structure of 3-Hydroxy-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9269 | 92.69% |
| Caco-2 | - | 0.7027 | 70.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5131 | 51.31% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9195 | 91.95% |
| P-glycoprotein inhibitior | + | 0.6671 | 66.71% |
| P-glycoprotein substrate | - | 0.5307 | 53.07% |
| CYP3A4 substrate | + | 0.6677 | 66.77% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.5354 | 53.54% |
| CYP2C9 inhibition | - | 0.5059 | 50.59% |
| CYP2C19 inhibition | - | 0.6403 | 64.03% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.7244 | 72.44% |
| CYP2C8 inhibition | + | 0.4623 | 46.23% |
| CYP inhibitory promiscuity | - | 0.6600 | 66.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4874 | 48.74% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6436 | 64.36% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8657 | 86.57% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6411 | 64.11% |
| Acute Oral Toxicity (c) | III | 0.6062 | 60.62% |
| Estrogen receptor binding | + | 0.6711 | 67.11% |
| Androgen receptor binding | + | 0.7351 | 73.51% |
| Thyroid receptor binding | + | 0.6158 | 61.58% |
| Glucocorticoid receptor binding | + | 0.7714 | 77.14% |
| Aromatase binding | + | 0.5729 | 57.29% |
| PPAR gamma | + | 0.6202 | 62.02% |
| Honey bee toxicity | - | 0.8457 | 84.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8171 | 81.71% |
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 | 96.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.93% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 94.02% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.21% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.71% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.37% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.99% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.58% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.55% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.34% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73834068 |
| LOTUS | LTS0112348 |
| wikiData | Q104171270 |