[(2S,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 12e6ea8e-6d50-4994-8d2d-6d32444d63a8 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(2S,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=CC=C6 |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6 |
| InChI | InChI=1S/C32H40O16/c1-14-25(45-19(36)9-8-16-6-4-3-5-7-16)27(43-15(2)35)24(40)31(42-14)46-26-17-10-11-41-29(20(17)32(13-34)28(26)48-32)47-30-23(39)22(38)21(37)18(12-33)44-30/h3-11,14,17-18,20-31,33-34,37-40H,12-13H2,1-2H3/b9-8+/t14-,17?,18+,20?,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32+/m0/s1 |
| InChI Key | WUGDNVYHMVWTAP-PYOGHYBESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O16 |
| Molecular Weight | 680.60 g/mol |
| Exact Mass | 680.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9d00a200-8611-11ee-af29-5d01568f8e66.jpg "2D Structure of [(2S,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (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 | 99.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.30% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.01% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.73% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.38% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.56% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.12% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.93% | 94.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.66% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.44% | 89.44% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.63% | 89.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.68% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.12% | 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.
| Gmelina arborea |
| PubChem | 163189449 |
| LOTUS | LTS0150906 |
| wikiData | Q105313030 |