[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
| Internal ID | a329b4b8-368f-41dd-9388-32f4d4382fef |
| 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'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30N4O6/c1-15(2)22(38-16(3)34)23-30-19-12-8-6-10-17(19)24(35)32(23)21-14-29(39-25(21)36)18-11-7-9-13-20(18)33-26(29)31-28(4,5)27(33)37/h6-13,15,21-22,26,31H,14H2,1-5H3/t21-,22-,26+,29+/m1/s1 |
| InChI Key | IMOPNDYCCIZBPJ-ZLNVNOGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H30N4O6 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/681565e0-87e6-11ee-9eea-41df6516093a.jpg "2D Structure of [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.7437 | 74.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5738 | 57.38% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8175 | 81.75% |
| BSEP inhibitior | + | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | + | 0.8840 | 88.40% |
| P-glycoprotein substrate | + | 0.5580 | 55.80% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.5978 | 59.78% |
| CYP2C9 inhibition | + | 0.5750 | 57.50% |
| CYP2C19 inhibition | - | 0.5228 | 52.28% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.6681 | 66.81% |
| CYP2C8 inhibition | + | 0.5516 | 55.16% |
| CYP inhibitory promiscuity | + | 0.5214 | 52.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5487 | 54.87% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9467 | 94.67% |
| Skin irritation | - | 0.8263 | 82.63% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6659 | 66.59% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6948 | 69.48% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7239 | 72.39% |
| Acute Oral Toxicity (c) | III | 0.6297 | 62.97% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.7275 | 72.75% |
| Thyroid receptor binding | + | 0.7655 | 76.55% |
| Glucocorticoid receptor binding | + | 0.8246 | 82.46% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | + | 0.7424 | 74.24% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9111 | 91.11% |
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 | 98.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.29% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.54% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.40% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.79% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.34% | 98.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.31% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.37% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.32% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.69% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 82.64% | 96.01% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.59% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162928345 |
| LOTUS | LTS0168801 |
| wikiData | Q105115825 |