4-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid
| Internal ID | 28ccfbd2-d9a6-4d69-8bc5-2dfa1ca14586 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 4-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C(CC(=O)O)C3=C(OC(=O)C4=CC(=C(C(=C43)O)O)O)C=O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C(CC(=O)O)C3=C(OC(=O)C4=CC(=C(C(=C43)O)O)O)C=O |
| InChI | InChI=1S/C27H24O19/c28-5-13-16(17-8(25(41)43-13)3-12(32)19(36)21(17)38)9(4-15(33)34)26(42)45-23-22(39)20(37)14(6-29)44-27(23)46-24(40)7-1-10(30)18(35)11(31)2-7/h1-3,5,9,14,20,22-23,27,29-32,35-39H,4,6H2,(H,33,34) |
| InChI Key | YLWUMIWVHGNITI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H24O19 |
| Molecular Weight | 652.50 g/mol |
| Exact Mass | 652.09117853 g/mol |
| Topological Polar Surface Area (TPSA) | 325.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 4-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92818a10-8538-11ee-b369-77fae34bd3c6.jpg "2D Structure of 4-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid")
| 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 | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.92% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.41% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.86% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.08% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.06% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.23% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.95% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.79% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.92% | 86.92% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.82% | 97.53% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.91% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.08% | 83.57% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.15% | 93.04% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.13% | 95.64% |
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.
| Pelargonium reniforme |
| PubChem | 162878249 |
| LOTUS | LTS0251347 |
| wikiData | Q105350364 |