4-[3-Carboxy-1-[3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
| Internal ID | c2c0c4d2-8fc9-4836-ae5f-2d4b9ac6e3e2 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 4-[3-carboxy-1-[3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O |
| InChI | InChI=1S/C27H26O20/c28-5-12-18(36)22(20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)46-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)19(14)37)25(42)45-21(15)23(39)40/h1-3,8,12,15,18,20-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40) |
| InChI Key | QMVGUCBQONPPFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O20 |
| Molecular Weight | 670.50 g/mol |
| Exact Mass | 670.10174321 g/mol |
| Topological Polar Surface Area (TPSA) | 345.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of 4-[3-Carboxy-1-[3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8c97b020-8131-11ee-8498-8121f5569735.jpg "2D Structure of 4-[3-Carboxy-1-[3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic 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 | 99.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.52% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.53% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.90% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.69% | 83.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.07% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.86% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.66% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.01% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.50% | 97.53% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.34% | 93.04% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.06% | 93.33% |
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.
| Phyllanthus emblica |
| PubChem | 85411723 |
| LOTUS | LTS0163321 |
| wikiData | Q105224174 |