Versiquinazoline A
| Internal ID | 3535fde8-7437-43c7-8c81-6a1db5525cad |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1S,10S,15S,26S,29R)-10-methyl-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-9,14,17-trione |
| SMILES (Canonical) | CC1C(=O)N2C3N1CN4C5C6=NC7=CC=CC=C7C(=O)N6C(C4=O)CC3(O5)C8=CC=CC=C82 |
| SMILES (Isomeric) | C[C@H]1C(=O)N2[C@H]3N1CN4[C@@H]5C6=NC7=CC=CC=C7C(=O)N6[C@H](C4=O)C[C@]3(O5)C8=CC=CC=C82 |
| InChI | InChI=1S/C24H19N5O4/c1-12-19(30)29-16-9-5-3-7-14(16)24-10-17-21(32)27(11-26(12)23(24)29)22(33-24)18-25-15-8-4-2-6-13(15)20(31)28(17)18/h2-9,12,17,22-23H,10-11H2,1H3/t12-,17-,22-,23+,24-/m0/s1 |
| InChI Key | QWWBXBCMNXTPTL-CBZVYWDSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H19N5O4 |
| Molecular Weight | 441.40 g/mol |
| Exact Mass | 441.14370410 g/mol |
| Topological Polar Surface Area (TPSA) | 85.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1S,10S,15S,26S,29R)-10-methyl-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-9,14,17-trione |
| (1S,10S,15S,26S,29R)-10-methyl-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-9,14,17-trione |
| RefChem:194095 |
| CHEMBL4069414 |
| CHEBI:206097 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5562 | 55.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9260 | 92.60% |
| P-glycoprotein inhibitior | + | 0.8645 | 86.45% |
| P-glycoprotein substrate | - | 0.6000 | 60.00% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.6852 | 68.52% |
| CYP2C9 inhibition | - | 0.6123 | 61.23% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.5714 | 57.14% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6452 | 64.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9781 | 97.81% |
| Skin irritation | - | 0.8146 | 81.46% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3994 | 39.94% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8774 | 87.74% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | + | 0.6456 | 64.56% |
| Androgen receptor binding | + | 0.7482 | 74.82% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.7590 | 75.90% |
| Aromatase binding | + | 0.5386 | 53.86% |
| PPAR gamma | + | 0.6726 | 67.26% |
| Honey bee toxicity | - | 0.7790 | 77.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7704 | 77.04% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.90% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.69% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.11% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.45% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.61% | 85.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.09% | 96.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.00% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.39% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.29% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.49% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.83% | 95.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.67% | 98.46% |
| CHEMBL204 | P00734 | Thrombin | 80.58% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
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 | 137632015 |
| LOTUS | LTS0243502 |
| wikiData | Q105229434 |