[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate
| Internal ID | 2c6db95c-0bef-4c2f-b577-91ab09bffcea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4(C(C=CC(=O)C4O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)COC(=O)[C@]4([C@@H](C=CC(=O)[C@@H]4O)O)O)O)O)O |
| InChI | InChI=1S/C27H28O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-10,18-23,25,28,30-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1 |
| InChI Key | IWFAUYRWNZUFAQ-MUZBHQQFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H28O14 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/a3c56280-26e5-11ee-ae8e-cdd187c04373.jpg "2D Structure of [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate")
| 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 | 97.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.14% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.08% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.69% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.31% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.66% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.79% | 83.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.69% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.82% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.35% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.95% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.69% | 85.31% |
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.
| Flacourtia indica |
| PubChem | 71717399 |
| NPASS | NPC231475 |
| ChEMBL | CHEMBL2316618 |
| LOTUS | LTS0092772 |
| wikiData | Q105121580 |