4-[3-Carboxy-1-[4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Internal ID | cc5a3770-ee34-4a7f-bb6f-d132e482bc1c |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | 4-[3-carboxy-1-[4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-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)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O |
SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O |
InChI | InChI=1S/C27H26O20/c28-5-12-21(19(37)20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)45-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)18(14)36)25(42)46-22(15)23(39)40/h1-3,8,12,15,19-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40) |
InChI Key | USIIDHZUZNJCDA-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. |
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 | 97.23% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.69% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.18% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.86% | 83.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.84% | 99.15% |
CHEMBL3194 | P02766 | Transthyretin | 87.36% | 90.71% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.69% | 89.34% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.64% | 92.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.62% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.31% | 96.37% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.34% | 93.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.23% | 94.23% |
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 |
Terminalia chebula |
PubChem | 85364479 |
LOTUS | LTS0037134 |
wikiData | Q105278213 |