Joocslkqwydgrr-lybbjbassa-
| Internal ID | 345a5fd9-a567-4643-8da0-dda65866a87b |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2S,3R,4S,5R,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC(C2O)OC3C(C4CCOC(=O)C4=CO3)C=C)CO)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@@H]4CCOC(=O)C4=CO3)C=C)CO)O |
| InChI | InChI=1S/C27H32O13/c1-4-14-15-7-8-36-25(33)16(15)12-37-26(14)40-27-23(32)24(22(31)19(11-28)38-27)39-20(29)6-5-13-9-17(34-2)21(30)18(10-13)35-3/h4-6,9-10,12,14-15,19,22-24,26-28,30-32H,1,7-8,11H2,2-3H3/b6-5+/t14-,15+,19-,22-,23-,24+,26+,27+/m1/s1 |
| InChI Key | JOOCSLKQWYDGRR-LYBBJBASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O13 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 1.30 |
| InChI=1/C27H32O13/c1-4-14-15-7-8-36-25(33)16(15)12-37-26(14)40-27-23(32)24(22(31)19(11-28)38-27)39-20(29)6-5-13-9-17(34-2)21(30)18(10-13)35-3/h4-6,9-10,12,14-15,19,22-24,26-28,30-32H,1,7-8,11H2,2-3H3/b6-5+/t14-,15+,19-,22-,23-,24+,26+,27+/m1/s1 |
| 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 | 99.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.45% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.20% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.26% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.25% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.95% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.66% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.98% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.02% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.80% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.26% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.17% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.61% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.02% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.78% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.30% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
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.
| Fagraea gracilipes |
| PubChem | 21672554 |
| LOTUS | LTS0103028 |
| wikiData | Q105132443 |