Radiatoside

Details

Top
Internal ID 43949401-1fed-42f6-9f11-2680ed8ffd92
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES (Canonical) CC1(CCC2C1C(OC=C2C(=O)OC3C4C=COC(C4C5(C3O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
SMILES (Isomeric) CC1(CCC2C1C(OC=C2C(=O)OC3C4C=COC(C4C5(C3O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI InChI=1S/C31H44O19/c1-30(42)4-2-10-12(8-44-26(15(10)30)48-28-21(39)19(37)17(35)13(6-32)45-28)25(41)47-23-11-3-5-43-27(16(11)31(9-34)24(23)50-31)49-29-22(40)20(38)18(36)14(7-33)46-29/h3,5,8,10-11,13-24,26-29,32-40,42H,2,4,6-7,9H2,1H3
InChI Key YCBWBUAFHXKISV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H44O19
Molecular Weight 720.70 g/mol
Exact Mass 720.24767917 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP -4.40

Synonyms

Top
Radiatoside
DTXSID80908934
2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 1-(hexopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
beta-D-Glucopyranoside, 6-(((1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methylcyclopenta(c)pyran-4-yl)carbonyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta(1R*,4aR*,7R*,7aR*),6aalpha))-

2D Structure

Top
2D Structure of Radiatoside

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 97.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.03% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.44% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.87% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.51% 83.57%
CHEMBL5255 O00206 Toll-like receptor 4 89.50% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.03% 96.21%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.38% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.32% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.90% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.20% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.51% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.09% 86.92%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL2581 P07339 Cathepsin D 83.85% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.50% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.34% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.34% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.67% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.34% 95.89%

Plants that contains it

Top
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.
Argylia radiata
Hoffmannia strigillosa

Cross-Links

Top
PubChem 181382
LOTUS LTS0070418
wikiData Q105252743