(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d79c23f2-b4cd-462d-802c-92657772a076 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OC(CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C30H42O14/c31-13-23-24(37)25(38)26(39)30(43-23)44-28-22(36)14-41-29(27(28)40)42-17(8-5-16-7-10-19(33)21(35)12-16)4-2-1-3-15-6-9-18(32)20(34)11-15/h6-7,9-12,17,22-40H,1-5,8,13-14H2/t17-,22-,23-,24-,25+,26-,27-,28+,29+,30+/m1/s1 |
| InChI Key | XQPKKOQWBSSHEF-JKJJEPENSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O14 |
| Molecular Weight | 626.60 g/mol |
| Exact Mass | 626.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/73eb2b30-8453-11ee-9f5a-ad5589011638.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-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 | 99.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.57% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.51% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.72% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.51% | 95.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.03% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.53% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.32% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.91% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.91% | 96.37% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.47% | 97.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.64% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.91% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.05% | 100.00% |
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 firma |
| Alnus rubra |
| PubChem | 54585388 |
| LOTUS | LTS0084858 |
| wikiData | Q105339940 |