7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-3-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxy-3-methyloxan-2-yl]oxy-6-hydroxychromen-2-one
| Internal ID | 53e155e5-0d63-4d80-bf24-f27c1892e971 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-3-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxy-3-methyloxan-2-yl]oxy-6-hydroxychromen-2-one |
| SMILES (Canonical) | CC1(C(C(C(OC1OC2=C(C=C3C=CC(=O)OC3=C2)O)COC4C(C(CO4)(CO)O)(C)O)O)O)O |
| SMILES (Isomeric) | C[C@]1([C@H]([C@@H]([C@H](O[C@H]1OC2=C(C=C3C=CC(=O)OC3=C2)O)CO[C@H]4[C@]([C@](CO4)(CO)O)(C)O)O)O)O |
| InChI | InChI=1S/C22H28O13/c1-20(28)17(27)16(26)14(7-31-19-21(2,29)22(30,8-23)9-32-19)35-18(20)34-13-6-12-10(5-11(13)24)3-4-15(25)33-12/h3-6,14,16-19,23-24,26-30H,7-9H2,1-2H3/t14-,16-,17+,18-,19-,20-,21+,22-/m1/s1 |
| InChI Key | JJPGRNIIRYELQJ-VTZXZWPNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O13 |
| Molecular Weight | 500.40 g/mol |
| Exact Mass | 500.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-3-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxy-3-methyloxan-2-yl]oxy-6-hydroxychromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/caf70340-84c1-11ee-9da5-db52cd77b4a1.jpg "2D Structure of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-3-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxy-3-methyloxan-2-yl]oxy-6-hydroxychromen-2-one")
| 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 | 99.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.46% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.50% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.70% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.39% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.58% | 90.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.14% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.99% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.47% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.47% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.32% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.29% | 93.40% |
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.
| Diospyros nigra |
| PubChem | 163006390 |
| LOTUS | LTS0227350 |
| wikiData | Q105129807 |