12beta-hydroxyverruculogen TR-2
| Internal ID | b3918376-2fb4-4749-b27b-341528a25b5e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | CC(C)(CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O |
| SMILES (Isomeric) | CC(C)(C[C@H]1C2=C([C@@H]([C@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O |
| InChI | InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22-/m0/s1 |
| InChI Key | PIWNJAZCHHBADQ-FEHLYQECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H27N3O6 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.30 |
| 12beta-hydroxyverruculogen TR-2 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.11% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.51% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.08% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.00% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.14% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.60% | 91.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.11% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.02% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.69% | 96.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.94% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.87% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.99% | 93.40% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.87% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.06% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.11% | 93.03% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.10% | 92.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.04% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
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.
| Manihot esculenta |
| PubChem | 76318715 |
| LOTUS | LTS0222387 |
| wikiData | Q104961409 |