N-[(1'S,5'R,8S)-6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
Internal ID | 44546e34-7bcd-4b2d-911e-853b403c2921 |
Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
IUPAC Name | N-[(1'S,5'R,8S)-6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide |
SMILES (Canonical) | CN(C=O)C1CC(C=CC12C3=CC4=C(C=C3CN(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC |
SMILES (Isomeric) | CN(C=O)[C@H]1C[C@H](C=C[C@]12C3=CC4=C(C=C3CN(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC |
InChI | InChI=1S/C26H28N2O6/c1-27(15-29)24-12-20(32-2)7-9-26(24)21-13-23-22(33-16-34-23)11-18(21)14-28(25(26)31)10-8-17-3-5-19(30)6-4-17/h3-7,9,11,13,15,20,24,30H,8,10,12,14,16H2,1-2H3/t20-,24-,26-/m0/s1 |
InChI Key | XEPJPIFQSAHGNY-RJWMVNQGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H28N2O6 |
Molecular Weight | 464.50 g/mol |
Exact Mass | 464.19473662 g/mol |
Topological Polar Surface Area (TPSA) | 88.50 Ų |
XlogP | 2.40 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.66% | 96.77% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
CHEMBL233 | P35372 | Mu opioid receptor | 95.69% | 97.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.91% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 92.44% | 90.00% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.11% | 93.40% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.33% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.75% | 95.89% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.82% | 85.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 87.25% | 99.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 85.14% | 96.69% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
CHEMBL240 | Q12809 | HERG | 83.59% | 89.76% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.04% | 93.99% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.54% | 95.53% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
CHEMBL3837 | P07711 | Cathepsin L | 82.18% | 96.61% |
CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.58% | 90.95% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.38% | 97.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.60% | 96.25% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.43% | 93.00% |
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.
Galanthus plicatus |
Melicope micrococca |
PubChem | 15475407 |
LOTUS | LTS0259584 |
wikiData | Q105326514 |