Fumiquinazoline C
| Internal ID | a8e70994-8e00-4ed0-809e-7b8871507c17 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1R,2'S,3'aS,12S,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23-,24-/m0/s1 |
| InChI Key | POEYRUBMWIOMTB-LTQSKDJASA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C24H21N5O4 |
| Molecular Weight | 443.50 g/mol |
| Exact Mass | 443.15935417 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,2'S,3S,5R,9a'S)-1,2'-dimethyl-1',9a'-dihydro-4H-spiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H,5H)-trione |
| SCHEMBL12931224 |
| CHEBI:64551 |
| DTXSID80893275 |
| 140924-01-2 |
| C22148 |
| Q27133343 |
| (1R,2'S,3'aS,12S,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.7409 | 74.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4609 | 46.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8566 | 85.66% |
| BSEP inhibitior | + | 0.9253 | 92.53% |
| P-glycoprotein inhibitior | + | 0.6668 | 66.68% |
| P-glycoprotein substrate | + | 0.5175 | 51.75% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.9284 | 92.84% |
| CYP2C9 inhibition | - | 0.6475 | 64.75% |
| CYP2C19 inhibition | - | 0.6026 | 60.26% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.7109 | 71.09% |
| CYP2C8 inhibition | + | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | - | 0.6636 | 66.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5724 | 57.24% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9796 | 97.96% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | + | 0.6363 | 63.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3691 | 36.91% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | III | 0.4756 | 47.56% |
| Estrogen receptor binding | + | 0.5682 | 56.82% |
| Androgen receptor binding | + | 0.7097 | 70.97% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.6805 | 68.05% |
| Aromatase binding | + | 0.5667 | 56.67% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6778 | 67.78% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.34% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.61% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.54% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.85% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 91.84% | 96.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.94% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 86.94% | 96.01% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.94% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.72% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.99% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.59% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.03% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11339719 |
| LOTUS | LTS0065850 |
| wikiData | Q27133343 |