Rehmaglutoside J

Details

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Internal ID c4121a7c-62c3-4d56-a174-166fc128758e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aS,5S,7R,7aR)-3-[[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5,7-dihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CC(C2C1C(OC(C2)OCC3C(C(C(C(O3)OC4C5C(C=CO4)C(CC5(C)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric) C[C@]1(C[C@@H]([C@@H]2[C@H]1[C@H](O[C@H](C2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@@H](C=CO4)[C@@H](C[C@]5(C)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI InChI=1S/C30H48O18/c1-29(40)6-12(32)10-3-4-42-25(17(10)29)47-28-24(39)22(37)20(35)15(45-28)9-43-16-5-11-13(33)7-30(2,41)18(11)26(46-16)48-27-23(38)21(36)19(34)14(8-31)44-27/h3-4,10-28,31-41H,5-9H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17+,18-,19+,20+,21-,22-,23+,24+,25-,26+,27-,28-,29-,30+/m0/s1
InChI Key YBTFSCSMFJNYSX-NBELZLBJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O18
Molecular Weight 696.70 g/mol
Exact Mass 696.28406468 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP -4.60

Synonyms

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CHEMBL2177294

2D Structure

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2D Structure of Rehmaglutoside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 97.72% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.71% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.91% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.02% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.43% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.27% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.35% 97.79%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.55% 95.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.89% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.75% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.90% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.77% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.42% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.03% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.77% 92.94%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71453613
LOTUS LTS0143134
wikiData Q105346045