Verrucine A
| Internal ID | f0f138d5-4cc4-493a-b913-6640f741c77c |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-[(1S,4S)-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-IRXDYDNUSA-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 |
| 3-[(1S,4S)-1-Benzyl-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10809528 |
| LOTUS | LTS0210482 |
| wikiData | Q105152344 |