[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (2R)-2-methylbutanoate
| Internal ID | fa65f446-0a4d-4e63-bdee-0e2122251fb6 |
| 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] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(COC1OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O |
| InChI | InChI=1S/C29H38O11/c1-3-16(2)28(37)40-27-26(36)25(35)15-38-29(27)39-20(9-5-18-7-11-22(32)24(34)13-18)14-19(30)8-4-17-6-10-21(31)23(33)12-17/h6-7,10-13,16,20,25-27,29,31-36H,3-5,8-9,14-15H2,1-2H3/t16-,20+,25-,26+,27-,29+/m1/s1 |
| InChI Key | DCXFPVCKNREVLL-POFDWFQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O11 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 2.50 |
| 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] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e43be590-8586-11ee-aa3a-b5c9dad92acf.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] (2R)-2-methylbutanoate")
| 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 | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.27% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.63% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.94% | 95.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.63% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.34% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.49% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.63% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.30% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.20% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
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 | 163011223 |
| LOTUS | LTS0209548 |
| wikiData | Q104976007 |