4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-hydroxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 73622df6-fd67-4418-8576-a45eb1642b93 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-hydroxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | CC(=O)N1C2C(C3=CC=CC=C3N2C(=O)C14CC4)(CC5C(=O)N(C(C6=NC7=CC=CC=C7C(=O)N56)(C)O)C)O |
| SMILES (Isomeric) | CC(=O)N1C2C(C3=CC=CC=C3N2C(=O)C14CC4)(CC5C(=O)N(C(C6=NC7=CC=CC=C7C(=O)N56)(C)O)C)O |
| InChI | InChI=1S/C28H27N5O6/c1-15(34)33-24-28(39,17-9-5-7-11-19(17)32(24)25(37)27(33)12-13-27)14-20-22(36)30(3)26(2,38)23-29-18-10-6-4-8-16(18)21(35)31(20)23/h4-11,20,24,38-39H,12-14H2,1-3H3 |
| InChI Key | GGABVSOOPZYWQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H27N5O6 |
| Molecular Weight | 529.50 g/mol |
| Exact Mass | 529.19613360 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-hydroxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a26493b0-80b6-11ee-9833-2faa4592b4fc.jpg "2D Structure of 4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-hydroxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | - | 0.7713 | 77.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6604 | 66.04% |
| OATP2B1 inhibitior | - | 0.7040 | 70.40% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9925 | 99.25% |
| P-glycoprotein inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein substrate | + | 0.6448 | 64.48% |
| CYP3A4 substrate | + | 0.7020 | 70.20% |
| CYP2C9 substrate | - | 0.5931 | 59.31% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.6439 | 64.39% |
| CYP2C19 inhibition | - | 0.7866 | 78.66% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | + | 0.6095 | 60.95% |
| CYP inhibitory promiscuity | - | 0.7742 | 77.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | - | 0.8240 | 82.40% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5486 | 54.86% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8903 | 89.03% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.6692 | 66.92% |
| Androgen receptor binding | + | 0.7558 | 75.58% |
| Thyroid receptor binding | + | 0.6565 | 65.65% |
| Glucocorticoid receptor binding | + | 0.6999 | 69.99% |
| Aromatase binding | + | 0.6167 | 61.67% |
| PPAR gamma | + | 0.7330 | 73.30% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6836 | 68.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.65% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.96% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.22% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.31% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.79% | 98.59% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.39% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.24% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.03% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.81% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.52% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.68% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 78130056 |
| LOTUS | LTS0076737 |
| wikiData | Q104167134 |