(3S,3'R)-3'-(4-oxoquinazolin-3-yl)spiro[1H-indole-3,5'-oxolane]-2,2'-dione
| Internal ID | ed6ad7cc-3dc0-4fff-acdd-2a0c30e9a333 |
| 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 | (3S,3'R)-3'-(4-oxoquinazolin-3-yl)spiro[1H-indole-3,5'-oxolane]-2,2'-dione |
| SMILES (Canonical) | C1C(C(=O)OC12C3=CC=CC=C3NC2=O)N4C=NC5=CC=CC=C5C4=O |
| SMILES (Isomeric) | C1[C@H](C(=O)O[C@]12C3=CC=CC=C3NC2=O)N4C=NC5=CC=CC=C5C4=O |
| InChI | InChI=1S/C19H13N3O4/c23-16-11-5-1-3-7-13(11)20-10-22(16)15-9-19(26-17(15)24)12-6-2-4-8-14(12)21-18(19)25/h1-8,10,15H,9H2,(H,21,25)/t15-,19+/m1/s1 |
| InChI Key | WXXWBNXZGRMTHR-BEFAXECRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H13N3O4 |
| Molecular Weight | 347.30 g/mol |
| Exact Mass | 347.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,3'R)-3'-(4-oxoquinazolin-3-yl)spiro[1H-indole-3,5'-oxolane]-2,2'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s3r-3-4-oxoquinazolin-3-ylspiro1h-indole-35-oxolane-22-dione.jpg "2D Structure of (3S,3'R)-3'-(4-oxoquinazolin-3-yl)spiro[1H-indole-3,5'-oxolane]-2,2'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8911 | 89.11% |
| Caco-2 | - | 0.8493 | 84.93% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4837 | 48.37% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8739 | 87.39% |
| BSEP inhibitior | + | 0.5897 | 58.97% |
| P-glycoprotein inhibitior | - | 0.7339 | 73.39% |
| P-glycoprotein substrate | - | 0.7075 | 70.75% |
| CYP3A4 substrate | + | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.6509 | 65.09% |
| CYP2C9 inhibition | + | 0.6417 | 64.17% |
| CYP2C19 inhibition | + | 0.6188 | 61.88% |
| CYP2D6 inhibition | - | 0.8194 | 81.94% |
| CYP1A2 inhibition | - | 0.6617 | 66.17% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | + | 0.6276 | 62.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4870 | 48.70% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.8096 | 80.96% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6474 | 64.74% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5911 | 59.11% |
| Acute Oral Toxicity (c) | III | 0.5442 | 54.42% |
| Estrogen receptor binding | + | 0.7413 | 74.13% |
| Androgen receptor binding | + | 0.7339 | 73.39% |
| Thyroid receptor binding | - | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | - | 0.4667 | 46.67% |
| Aromatase binding | + | 0.5223 | 52.23% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.7960 | 79.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8303 | 83.03% |
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 | 96.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.18% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.49% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.73% | 94.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.52% | 95.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.43% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.13% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.04% | 94.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.61% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.68% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.88% | 91.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.45% | 98.95% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.30% | 96.47% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.25% | 92.97% |
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 | 57407880 |
| LOTUS | LTS0235853 |
| wikiData | Q105321950 |