(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 47fee8f5-c2d8-4101-8570-8aaf6805337c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | 2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O |
InChI | InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3 |
InChI Key | VELYAQRXBJLJAK-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C15H24O9 |
Molecular Weight | 348.34 g/mol |
Exact Mass | 348.14203234 g/mol |
Topological Polar Surface Area (TPSA) | 149.00 Ų |
XlogP | -2.20 |
FT-0775713 |
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 | 96.95% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.34% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.39% | 97.25% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.17% | 96.21% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.73% | 97.79% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.01% | 96.61% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.98% | 95.83% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.28% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.56% | 90.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.94% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
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.
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PubChem | 14355407 |
LOTUS | LTS0221528 |
wikiData | Q105284687 |