[(1S,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
| Internal ID | cd76e4a8-c0de-4a49-87ac-03b3cab575cc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1S,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CC(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@H](C=CO[C@H]4O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O |
| InChI | InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16+,17-,18-,19+,20-,21-,22-,23-,24+/m0/s1 |
| InChI Key | SCIGYBYAZUFDLA-DMMMUWOOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O11 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2a913720-8548-11ee-978c-2d17c4d4d432.jpg "2D Structure of [(1S,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate")
| 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 | 98.53% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.45% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.23% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.32% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.31% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.92% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.47% | 94.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.62% | 89.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.23% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.08% | 96.61% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.46% | 89.44% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.80% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.62% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
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.
| Aragoa cundinamarcensis |
| Globularia davisiana |
| Pinguicula vulgaris |
| Plantago lanceolata |
| Scutellaria albida subsp. albida |
| PubChem | 154496669 |
| LOTUS | LTS0211688 |
| wikiData | Q105250159 |