Isorhamnetin 3-(4Rha-galactosylrobinobioside)

Details

Top
Internal ID 3e812d3f-3404-4178-8c59-5cb3e8b99d69
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[(2S,5R)-6-[[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O[C@H]6C([C@H]([C@H](C(O6)CO)O)O)O
InChI InChI=1S/C34H42O21/c1-10-29(54-33-26(45)23(42)20(39)17(8-35)52-33)25(44)28(47)32(50-10)49-9-18-21(40)24(43)27(46)34(53-18)55-31-22(41)19-14(38)6-12(36)7-16(19)51-30(31)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-21,23-29,32-40,42-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21-,23-,24?,25+,26?,27?,28?,29-,32+,33-,34-/m0/s1
InChI Key SBEPSCJFOSFEPL-JVRFTMPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H42O21
Molecular Weight 786.70 g/mol
Exact Mass 786.22185834 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.60

Synonyms

Top
Isorhamnetin 3-galactosyl-(1->4)-rhamnosyl-(1->6)-galactoside
LMPK12112326

2D Structure

Top
2D Structure of Isorhamnetin 3-(4Rha-galactosylrobinobioside)

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 99.45% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.61% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.73% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.66% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.81% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.62% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.11% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.05% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL3194 P02766 Transthyretin 87.59% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.49% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.89% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.99% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.89% 95.78%
CHEMBL4208 P20618 Proteasome component C5 81.28% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.12% 95.64%

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.
Nitraria retusa

Cross-Links

Top
PubChem 44259341
LOTUS LTS0224586
wikiData Q105249365