4-[3-Carboxy-1-oxo-1-[[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
| Internal ID | cde9046f-978f-436b-a43e-07ed09ef2f93 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 4-[3-carboxy-1-oxo-1-[[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-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)COC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O)O |
| InChI | InChI=1S/C27H26O20/c28-9-1-6(2-10(29)16(9)33)24(41)47-27-21(38)20(37)18(35)12(45-27)5-44-25(42)8(4-13(31)32)15-14-7(3-11(30)17(34)19(14)36)26(43)46-22(15)23(39)40/h1-3,8,12,15,18,20-22,27-30,33-38H,4-5H2,(H,31,32)(H,39,40) |
| InChI Key | BNFJLSCQEIACTE-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 | -2.00 |
| There are no found synonyms. |
![2D Structure of 4-[3-Carboxy-1-oxo-1-[[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/db05ce80-858d-11ee-891c-6f81a5e44641.jpg "2D Structure of 4-[3-Carboxy-1-oxo-1-[[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-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 | 99.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.74% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.55% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.39% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.34% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.02% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.81% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.97% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.05% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.15% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.79% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.38% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.27% | 96.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.03% | 96.37% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.46% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
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 | 85376794 |
| LOTUS | LTS0032649 |
| wikiData | Q104938772 |