N-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-1'-yl]-N-methylformamide
| Internal ID | d3c37bfb-9e2e-4dae-8b44-4ce9e002ea28 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | N-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-1'-yl]-N-methylformamide |
| SMILES (Canonical) | CN(C=O)C1CC(CCC12C3=CC4=C(C=C3CC(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC |
| SMILES (Isomeric) | CN(C=O)[C@H]1C[C@H](CC[C@]12C3=CC4=C(C=C3CC(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC |
| InChI | InChI=1S/C27H31NO6/c1-28(15-29)25-13-21(32-2)9-10-27(25)22-14-24-23(33-16-34-24)12-19(22)11-18(26(27)31)6-3-17-4-7-20(30)8-5-17/h4-5,7-8,12,14-15,18,21,25,30H,3,6,9-11,13,16H2,1-2H3/t18?,21-,25-,27-/m0/s1 |
| InChI Key | MRTVSXLSOAHEQF-YKUMOEBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31NO6 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 85.30 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of N-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-1'-yl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/7972c580-814d-11ee-a466-73ea6748d1c1.jpg "2D Structure of N-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-1'-yl]-N-methylformamide")
| 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 | 99.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 97.28% | 97.93% |
| CHEMBL240 | Q12809 | HERG | 96.66% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.60% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.86% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.10% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.82% | 92.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.80% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.53% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.62% | 91.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.02% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.94% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.87% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.90% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.69% | 99.35% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.86% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
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 | 5321216 |
| LOTUS | LTS0186953 |
| wikiData | Q105170925 |