[5-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 79c64c7e-ba8b-4508-a192-b70d19b1fbeb |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)O)O |
| InChI | InChI=1S/C34H40O18/c1-17(36)47-14-24-28(41)30(43)31(44)33(49-24)52-34(16-35)32(50-27(40)11-7-19-5-9-21(38)23(13-19)46-3)29(42)25(51-34)15-48-26(39)10-6-18-4-8-20(37)22(12-18)45-2/h4-13,24-25,28-33,35,37-38,41-44H,14-16H2,1-3H3 |
| InChI Key | JYCVXPNFPCYFKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40O18 |
| Molecular Weight | 736.70 g/mol |
| Exact Mass | 736.22146442 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [5-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7e2603d0-8654-11ee-a44e-dd4a6674ac0f.jpg "2D Structure of [5-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-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 | 99.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.56% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.13% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.44% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.87% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.39% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.56% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.58% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.32% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.82% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.68% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.06% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.55% | 98.75% |
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.
| Smilax bracteata |
| Smilax china |
| PubChem | 73817530 |
| LOTUS | LTS0034502 |
| wikiData | Q105136931 |