1-[4-[[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-1-hydroxy-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-2-yl]ethanone
| Internal ID | e569ec53-f064-4566-bcf4-bab43108e113 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[4-[[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-1-hydroxy-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-2-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O17/c1-10(32)14-6-12(13-4-3-5-15(18(13)20(14)34)45-29-26(40)23(37)19(33)11(2)44-29)8-42-28-25(39)22(36)17(9-43-28)47-30-27(41)24(38)21(35)16(7-31)46-30/h3-6,11,16-17,19,21-31,33-41H,7-9H2,1-2H3 |
| InChI Key | HCCYPMCFIHZEAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O17 |
| Molecular Weight | 672.60 g/mol |
| Exact Mass | 672.22654980 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 1-[4-[[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-1-hydroxy-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/f50109a0-85e1-11ee-a516-310f6da8e393.jpg "2D Structure of 1-[4-[[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-1-hydroxy-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-2-yl]ethanone")
| 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 | 99.83% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.63% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.53% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.26% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.01% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.76% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.37% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.72% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.66% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.54% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.32% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.50% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.86% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.09% | 97.09% |
| PubChem | 163064543 |
| LOTUS | LTS0211986 |
| wikiData | Q105025618 |