Versiquinazoline B
| Internal ID | d7b86e91-6f8b-4e5e-8a8d-eaec935a72d7 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1S,15S,26S,29R)-spiro[27-oxa-8,11,13,16,24-pentazaoctacyclo[13.12.1.11,8.02,7.013,26.016,25.018,23.011,29]nonacosa-2,4,6,18,20,22,24-heptaene-10,1'-cyclopropane]-9,14,17-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H19N5O4/c31-19-13-5-1-3-7-15(13)26-18-21-27-12-28-22-25(34-21,11-17(20(27)32)29(18)19)14-6-2-4-8-16(14)30(22)23(33)24(28)9-10-24/h1-8,17,21-22H,9-12H2/t17-,21-,22+,25-/m0/s1 |
| InChI Key | PVXTUOIMWMPANT-OVSKJSCNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H19N5O4 |
| Molecular Weight | 453.40 g/mol |
| Exact Mass | 453.14370410 g/mol |
| Topological Polar Surface Area (TPSA) | 85.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL4090446 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7832 | 78.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5986 | 59.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9208 | 92.08% |
| P-glycoprotein inhibitior | + | 0.8408 | 84.08% |
| P-glycoprotein substrate | - | 0.6825 | 68.25% |
| CYP3A4 substrate | + | 0.6821 | 68.21% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.5597 | 55.97% |
| CYP2C9 inhibition | - | 0.6417 | 64.17% |
| CYP2C19 inhibition | - | 0.6231 | 62.31% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5884 | 58.84% |
| CYP inhibitory promiscuity | - | 0.7197 | 71.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4613 | 46.13% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | + | 0.6735 | 67.35% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.6480 | 64.80% |
| Glucocorticoid receptor binding | + | 0.6720 | 67.20% |
| Aromatase binding | + | 0.5876 | 58.76% |
| PPAR gamma | + | 0.7198 | 71.98% |
| Honey bee toxicity | - | 0.6847 | 68.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6978 | 69.78% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.28% | 96.01% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.86% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.45% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.89% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.69% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.94% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.64% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.73% | 94.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.42% | 92.98% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.52% | 96.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.38% | 85.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.55% | 89.63% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.17% | 95.83% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.16% | 89.44% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.22% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.41% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.89% | 93.99% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.72% | 95.00% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 81.53% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.39% | 92.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.13% | 85.14% |
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 | 137644231 |
| LOTUS | LTS0213674 |
| wikiData | Q105215661 |