(2S,3R,4S,5S,6R)-2-[4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 70cc136e-1ab1-43f8-aeea-d3a67d72ddf8 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC(=CC=C1CCC(CCCCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CC[C@@H](CCCCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20-13-8-16(9-14-20)3-1-2-4-18(27)10-5-17-6-11-19(28)12-7-17/h6-9,11-14,18,21-31H,1-5,10,15H2/t18-,21-,22-,23+,24-,25-/m1/s1 |
| InChI Key | KDQGRLNHKIGLNJ-WRFXXRSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2ec5cf10-855e-11ee-8df0-7d572b19ffcd.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.81% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.08% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.57% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.56% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.23% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.89% | 94.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.58% | 86.92% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.21% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.16% | 94.73% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.90% | 94.97% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.20% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.04% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.75% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.07% | 96.37% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.60% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.08% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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.
| Acer triflorum |
| PubChem | 10253797 |
| LOTUS | LTS0148000 |
| wikiData | Q105139332 |