12-Ethenyl-2,3-dihydroxy-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,10,11,12,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one
| Internal ID | ced7834d-98e4-450a-8fcb-8c316545a16a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 12-ethenyl-2,3-dihydroxy-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,10,11,12,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one |
| SMILES (Canonical) | C=CC1C(CC=C2C1CC3C4=CC(=C(C=C4CCN3C2=O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C=CC1C(CC=C2C1CC3C4=CC(=C(C=C4CCN3C2=O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C25H31NO9/c1-2-12-15-8-16-14-9-18(29)17(28)7-11(14)5-6-26(16)24(33)13(15)3-4-19(12)34-25-23(32)22(31)21(30)20(10-27)35-25/h2-3,7,9,12,15-16,19-23,25,27-32H,1,4-6,8,10H2 |
| InChI Key | GEAWMJGSGZLRQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31NO9 |
| Molecular Weight | 489.50 g/mol |
| Exact Mass | 489.19988157 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 12-Ethenyl-2,3-dihydroxy-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,10,11,12,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/9f875180-855b-11ee-9c7e-f90b9101fb38.jpg "2D Structure of 12-Ethenyl-2,3-dihydroxy-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,10,11,12,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.46% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.40% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.00% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.63% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.54% | 86.92% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.92% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.69% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.06% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.84% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.10% | 96.00% |
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.
| Alangium chinense |
| PubChem | 162923706 |
| LOTUS | LTS0204321 |
| wikiData | Q105007067 |