(1'S,12R,14S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohex-2-ene]-1'-ol
| Internal ID | 72b86ece-332c-4aa5-9026-fa8d1fadf243 |
| Taxonomy | Alkaloids and derivatives > Proaporphines |
| IUPAC Name | (1'S,12R,14S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohex-2-ene]-1'-ol |
| SMILES (Canonical) | CN1CCC2=CC3=C(C4=C2C1CC45CCC(C=C5)O)OCO3 |
| SMILES (Isomeric) | CN1CCC2=CC3=C(C4=C2[C@H]1C[C@]45CC[C@@H](C=C5)O)OCO3 |
| InChI | InChI=1S/C18H21NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2,5,8,12-13,20H,3-4,6-7,9-10H2,1H3/t12-,13-,18+/m1/s1 |
| InChI Key | IYVVOWSTHIGMOS-VFVRVIDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21NO3 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1'S,12R,14S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohex-2-ene]-1'-ol](https://plantaedb.com/storage/docs/compounds/2023/11/45d07050-8560-11ee-ad8f-1d6395eb6f54.jpg "2D Structure of (1'S,12R,14S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohex-2-ene]-1'-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.87% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.06% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.64% | 93.40% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.55% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.31% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.08% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.65% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.90% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.58% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.98% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.93% | 91.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.87% | 95.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.17% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.92% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 83.67% | 90.48% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.30% | 98.46% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.05% | 95.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.63% | 91.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.42% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.88% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.19% | 95.34% |
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.
| Roemeria refracta |
| PubChem | 12309666 |
| LOTUS | LTS0153160 |
| wikiData | Q105123006 |