[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
Internal ID | 5494ebd8-fd6b-4cd8-980e-3c70c1c71aa9 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate |
SMILES (Canonical) | C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O |
SMILES (Isomeric) | C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)O |
InChI | InChI=1S/C27H28O12/c28-17-9-10-18(16(12-17)13-37-26(34)27(35)11-5-4-8-20(27)29)38-25-23(32)22(31)21(30)19(39-25)14-36-24(33)15-6-2-1-3-7-15/h1-3,5-7,9-12,19,21-23,25,28,30-32,35H,4,8,13-14H2/t19-,21-,22+,23-,25-,27?/m1/s1 |
InChI Key | WVZFLDUSZYAGPC-LFMHJWGUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C27H28O12 |
Molecular Weight | 544.50 g/mol |
Exact Mass | 544.15807632 g/mol |
Topological Polar Surface Area (TPSA) | 189.00 Ų |
XlogP | 0.80 |
CHEMBL468655 |
MEGxp0_000688 |
ACon0_001355 |
ACon1_000526 |
AKOS032961691 |
NCGC00168995-01 |
FS-10397 |
BRD-A02187671-001-01-6 |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate 2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2fe528a0-8173-11ee-8f3b-bdb32bb92e7d.jpg)
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 | 98.82% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.90% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.78% | 91.49% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.42% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
CHEMBL2535 | P11166 | Glucose transporter | 87.94% | 98.75% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.65% | 83.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.82% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.14% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.06% | 90.00% |
CHEMBL3891 | P07384 | Calpain 1 | 83.83% | 93.04% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.58% | 95.93% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.91% | 91.07% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.54% | 94.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.02% | 95.83% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.02% | 97.33% |
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.
Homalium zeylanicum |
Itoa orientalis |
PubChem | 23928057 |
LOTUS | LTS0239316 |
wikiData | Q104401429 |