Raphanusol A

Details

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Internal ID ba8c403c-7f81-4360-8a49-e4c89d193f70
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides
IUPAC Name [4,5-dihydroxy-6-[(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)/C=C\C(=O)OC2C(OC(C(C2O)O)OC(=O)/C=C\C3=CC(=C(C(=C3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-22(14-49-33-30(43)28(41)27(40)21(13-35)50-33)51-34(31(44)29(32)42)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5-,8-6-
InChI Key BNNDGKUSPRXSPJ-SFECMWDFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O19
Molecular Weight 754.70 g/mol
Exact Mass 754.23202911 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -0.20

Synonyms

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1,4-Di-O-sinapoylgentiobiose
6-O-b-D-Glucopyranosyl-b-D-glucopyranose-1,4-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate], 9CI

2D Structure

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2D Structure of Raphanusol A

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.30% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.97% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.95% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.79% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL3194 P02766 Transthyretin 86.36% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.08% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.24% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 85.24% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.50% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.93% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.36% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.76% 96.95%

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 131752568
LOTUS LTS0071064
wikiData Q104938905