Hex(?1-2)[Pen(?1-6)]Hex-O-Bn
| Internal ID | edd14e40-9cdd-4c00-bdfd-2241211b7c3d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[4,5-dihydroxy-2-phenylmethoxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C24H36O15/c25-6-12-15(28)17(30)20(33)23(37-12)39-21-18(31)16(29)13(9-36-22-19(32)14(27)11(26)8-35-22)38-24(21)34-7-10-4-2-1-3-5-10/h1-5,11-33H,6-9H2 |
| InChI Key | RNYROHPATJSIAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O15 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -4.20 |
| There are no found synonyms. |
![2D Structure of Hex(?1-2)[Pen(?1-6)]Hex-O-Bn](https://plantaedb.com/storage/docs/compounds/2023/11/hex1-2pen1-6hex-o-bn.jpg "2D Structure of Hex(?1-2)[Pen(?1-6)]Hex-O-Bn")
| 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 | 97.72% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.92% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.40% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.88% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.86% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.25% | 95.50% |
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.
| Alangium chinense |
| PubChem | 85347750 |
| LOTUS | LTS0187217 |
| wikiData | Q105241922 |