[4-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 752748f2-7eec-4120-b663-3a397c63e41e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C |
| InChI | InChI=1S/C31H38O16/c1-14-27(44-15(2)33)24(39)25(40)31(43-14)47-29-26(41)30(42-10-9-17-4-7-19(35)21(37)12-17)45-22(13-32)28(29)46-23(38)8-5-16-3-6-18(34)20(36)11-16/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3 |
| InChI Key | JCUVYORJFAOCLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O16 |
| Molecular Weight | 666.60 g/mol |
| Exact Mass | 666.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [4-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ce9da6f0-861c-11ee-b865-b771b3b5fa03.jpg "2D Structure of [4-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)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 | 97.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.95% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.46% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.22% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.51% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.57% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.28% | 91.49% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.12% | 96.37% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.76% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.72% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.22% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.36% | 97.36% |
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 centranthifolius |
| Santisukia kerrii |
| PubChem | 163029627 |
| LOTUS | LTS0125125 |
| wikiData | Q105125141 |