Verrucine B
| Internal ID | aebe8fe0-3afa-451b-9ec4-a155e9025d52 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-[(1S,4R)-1-benzyl-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide |
| SMILES (Canonical) | C1=CC=C(C=C1)CC2C3=NC4=CC=CC=C4C(=O)N3C(C(=O)N2)CCC(=O)N |
| SMILES (Isomeric) | C1=CC=C(C=C1)C[C@H]2C3=NC4=CC=CC=C4C(=O)N3[C@@H](C(=O)N2)CCC(=O)N |
| InChI | InChI=1S/C21H20N4O3/c22-18(26)11-10-17-20(27)24-16(12-13-6-2-1-3-7-13)19-23-15-9-5-4-8-14(15)21(28)25(17)19/h1-9,16-17H,10-12H2,(H2,22,26)(H,24,27)/t16-,17+/m0/s1 |
| InChI Key | LISCNUCDEMJKLE-DLBZAZTESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20N4O3 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15354051 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 3-((1S,4R)-1-benzyl-3,6-dioxo-2,4-dihydro-1H-pyrazino(2,1-b)quinazolin-4-yl)propanamide |
| 3-[(1S,4R)-1-benzyl-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide |
| RefChem:194027 |
| 252032-23-8 |
| CHEBI:211038 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.7387 | 73.87% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6674 | 66.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | + | 0.8801 | 88.01% |
| P-glycoprotein inhibitior | - | 0.4584 | 45.84% |
| P-glycoprotein substrate | - | 0.5497 | 54.97% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.7868 | 78.68% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.6933 | 69.33% |
| CYP2C9 inhibition | - | 0.6638 | 66.38% |
| CYP2C19 inhibition | - | 0.5830 | 58.30% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | - | 0.6156 | 61.56% |
| CYP2C8 inhibition | + | 0.6281 | 62.81% |
| CYP inhibitory promiscuity | - | 0.5653 | 56.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9988 | 99.88% |
| Skin irritation | - | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | + | 0.5676 | 56.76% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7695 | 76.95% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8364 | 83.64% |
| Acute Oral Toxicity (c) | III | 0.4641 | 46.41% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | + | 0.5834 | 58.34% |
| Thyroid receptor binding | - | 0.4923 | 49.23% |
| Glucocorticoid receptor binding | + | 0.7060 | 70.60% |
| Aromatase binding | + | 0.6948 | 69.48% |
| PPAR gamma | + | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.9174 | 91.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8741 | 87.41% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.60% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.52% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.32% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.53% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.98% | 90.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.89% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.17% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.05% | 98.59% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.74% | 87.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.67% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100992321 |
| LOTUS | LTS0217007 |
| wikiData | Q77492815 |