(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Internal ID | fb2ed8e3-ceba-4a3f-871f-d3ee3c77c562 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
SMILES (Canonical) | C1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O |
SMILES (Isomeric) | C1C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O |
InChI | InChI=1S/C16H24O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h4,6,8-12,14-15,17-21,24H,1-3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 |
InChI Key | PMUMTYKKCFIWAK-NJPMDSMTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C16H24O11 |
Molecular Weight | 392.35 g/mol |
Exact Mass | 392.13186158 g/mol |
Topological Polar Surface Area (TPSA) | 186.00 Ų |
XlogP | -3.00 |
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 | 95.38% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.92% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.42% | 94.62% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.18% | 94.23% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.87% | 86.92% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.25% | 90.00% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.86% | 94.97% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.92% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.31% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.26% | 96.61% |
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.
Vaccinium macrocarpon |
PubChem | 101209474 |
LOTUS | LTS0067526 |
wikiData | Q105211751 |