[5-Acetyloxy-4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | c2d64ade-3b5f-40a8-b6d7-8eb381b1d464 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [5-acetyloxy-4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OC(=O)C |
| InChI | InChI=1S/C34H42O17/c1-16-29(47-17(2)36)27(42)28(43)33(46-16)51-31-30(50-26(41)10-7-19-6-9-22(39)24(14-19)44-4)25(15-35)49-34(32(31)48-18(3)37)45-12-11-20-5-8-21(38)23(40)13-20/h5-10,13-14,16,25,27-35,38-40,42-43H,11-12,15H2,1-4H3 |
| InChI Key | NQUDAZSWODHMNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H42O17 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/afe56420-85a8-11ee-abde-aff4f9d9a1f5.jpg "2D Structure of [5-Acetyloxy-4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 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% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.06% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.07% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.19% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.39% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 93.16% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.02% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.75% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.97% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.97% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.17% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.94% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.40% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.90% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
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.
| Penstemon crandallii |
| PubChem | 162931211 |
| LOTUS | LTS0152972 |
| wikiData | Q105184078 |