[(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 1318ccaa-7020-450e-ba11-3184df5062f7 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1CC2(CCC(CC2O)COC(=O)C=CC3=CC(=C(C=C3)O)O)C(O1)OC |
| SMILES (Isomeric) | CO[C@H]1C[C@]2(CC[C@@H](C[C@@H]2O)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)[C@@H](O1)OC |
| InChI | InChI=1S/C21H28O8/c1-26-19-11-21(20(27-2)29-19)8-7-14(10-17(21)24)12-28-18(25)6-4-13-3-5-15(22)16(23)9-13/h3-6,9,14,17,19-20,22-24H,7-8,10-12H2,1-2H3/b6-4+/t14-,17-,19+,20+,21-/m0/s1 |
| InChI Key | FMROSSLNINUGJU-LEZWFRKBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d9a2e260-84ef-11ee-b315-6f6d937e48d8.jpg "2D Structure of [(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate")
| 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 | 99.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.58% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.20% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.50% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.07% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.53% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.88% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.64% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.21% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.21% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.90% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.08% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.99% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
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.
| Cananga odorata |
| PubChem | 90676282 |
| LOTUS | LTS0216254 |
| wikiData | Q104997999 |