3-Hydroxy-5-oxo-5-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid
Internal ID | 4ed84bca-1691-4586-b691-8541032bd8a7 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 3-hydroxy-5-oxo-5-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid |
SMILES (Canonical) | C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
InChI | InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36) |
InChI Key | UNLDMOJTKKEMOG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H40O19 |
Molecular Weight | 728.60 g/mol |
Exact Mass | 728.21637904 g/mol |
Topological Polar Surface Area (TPSA) | 309.00 Ų |
XlogP | -2.70 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.15% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.62% | 94.62% |
CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.18% | 94.97% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.81% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.56% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.45% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.93% | 86.92% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.02% | 95.50% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.60% | 94.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.51% | 95.89% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.95% | 94.08% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.69% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 96.00% |
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.
Gastrodia elata |
PubChem | 75061243 |
LOTUS | LTS0173673 |
wikiData | Q105276036 |