[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 41c7cdca-6a3c-4442-9f05-2e14e9f1337c |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC=CC=C4)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC=CC=C4)O)O |
| InChI | InChI=1S/C33H36O11/c34-23(11-6-21-8-13-25(35)27(37)16-21)18-24(12-7-22-9-14-26(36)28(38)17-22)43-33-32(31(41)29(39)19-42-33)44-30(40)15-10-20-4-2-1-3-5-20/h1-5,8-10,13-17,24,29,31-33,35-39,41H,6-7,11-12,18-19H2/b15-10+/t24-,29+,31-,32+,33-/m0/s1 |
| InChI Key | KBMFCFQKQSWIFH-XOYLVKIYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H36O11 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e7918750-8613-11ee-aaae-5fe628e7114c.jpg "2D Structure of [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-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 | 99.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.31% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.22% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.81% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.06% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.34% | 85.31% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.80% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.60% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.16% | 94.45% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.11% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.14% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 83.09% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.44% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.68% | 90.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.85% | 96.37% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.82% | 96.25% |
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.
| Alnus japonica |
| PubChem | 122190527 |
| LOTUS | LTS0110621 |
| wikiData | Q105138337 |