Rehmaglutoside C

Details

Top
Internal ID 78640743-cb35-4fa0-a8cb-b3be7900add8
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-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-5-yl] 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C=C(C=C2OC)C(=O)OC3CC(C4C3C=COC4OC5C(C(C(C(O5)CO)O)O)O)(C)O)OC)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)O[C@@H]3C[C@]([C@@H]4[C@H]3C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)O)O
InChI InChI=1S/C30H42O17/c1-11-19(32)21(34)23(36)28(43-11)46-25-14(40-3)7-12(8-15(25)41-4)26(38)44-16-9-30(2,39)18-13(16)5-6-42-27(18)47-29-24(37)22(35)20(33)17(10-31)45-29/h5-8,11,13,16-24,27-29,31-37,39H,9-10H2,1-4H3/t11-,13-,16+,17+,18+,19-,20+,21+,22-,23+,24+,27-,28-,29-,30-/m0/s1
InChI Key KCPUTZOAXAJLIB-WJTAVRCFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C30H42O17
Molecular Weight 674.60 g/mol
Exact Mass 674.24219987 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP -1.70

Synonyms

Top
CHEMBL2177298

2D Structure

Top
2D Structure of Rehmaglutoside C

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 98.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.53% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.40% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.36% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.86% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.13% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.21% 94.00%
CHEMBL4208 P20618 Proteasome component C5 88.81% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.83% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.65% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.06% 96.95%
CHEMBL4302 P08183 P-glycoprotein 1 84.88% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.82% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.73% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.47% 95.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.12% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.50% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%

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.
There are no matching plants.

Cross-Links

Top
PubChem 71451794
LOTUS LTS0205422
wikiData Q105138885