(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | 5568a1ec-5e1d-42ee-9d6d-e80a6b6fdd5c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=CC2=C(C=CC(=C2C(=C1)O)OC3C(C(C(C(O3)COC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-14(17(10)12(29)5-9)41-27-24(37)21(34)19(32)15(43-27)7-39-25-23(36)20(33)16(8-40-25)42-26-22(35)18(31)13(30)6-38-26/h2-5,13,15-16,18-37H,6-8H2,1H3/t13-,15-,16-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27-/m1/s1 |
| InChI Key | RRUDRVGYNLUFRK-BUIGNKACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O16 |
| Molecular Weight | 616.60 g/mol |
| Exact Mass | 616.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1a1cee00-8529-11ee-bd2c-511017c12b7e.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.67% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.38% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.01% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.08% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.52% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.48% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.94% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.87% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.66% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.75% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.68% | 96.21% |
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 lycioides |
| PubChem | 101022412 |
| LOTUS | LTS0064852 |
| wikiData | Q105244346 |