3-[[2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | 0ce401b0-8f3d-46b7-9049-ab151455f6e0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-[[2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | CC1(C=CC2=CC3=C(C=C2O1)NC(=O)C3(CC4(C(=O)N5CCCC5C(=O)N4)O)C(C)(C)C=C)C |
| SMILES (Isomeric) | CC1(C=CC2=CC3=C(C=C2O1)NC(=O)C3(CC4(C(=O)N5CCCC5C(=O)N4)O)C(C)(C)C=C)C |
| InChI | InChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-26(33)22(32)29-11-7-8-18(29)20(30)28-26)16-12-15-9-10-24(4,5)34-19(15)13-17(16)27-21(25)31/h6,9-10,12-13,18,33H,1,7-8,11,14H2,2-5H3,(H,27,31)(H,28,30) |
| InChI Key | KALGTNUAKASIJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H31N3O5 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.22637110 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 3-[[2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/17bb1170-8530-11ee-a414-53cb36e94faa.jpg "2D Structure of 3-[[2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione")
| 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 | 98.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.13% | 97.05% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.64% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.33% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.56% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.70% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.66% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.51% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.48% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.13% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.19% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.82% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.86% | 93.03% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.84% | 98.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.28% | 99.18% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.57% | 82.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.32% | 92.88% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.31% | 90.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.31% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.01% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.43% | 90.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.27% | 95.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.19% | 80.78% |
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 | 162814189 |
| LOTUS | LTS0219575 |
| wikiData | Q104170067 |