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2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside

PubChem CID: 5316821

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Compound Synonyms 76873-99-9, dopaol beta-D-glucoside, 2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside, Hydroxytyrosol 1-O-glucoside, hydroxytyrosol glucoside, 2-(3,4-Dihydroxyphenyl)ethyl b-D-glucopyranoside, CHEBI:65791, (2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside, SCHEMBL3294699, Hydroxytyrosol-1-glucopyranoside, CHEMBL1689261, DTXSID501237366, AKOS040734385, FS-8442, O-(3,4-dihydroxyphenethyl) beta-d-glucopyranoside, 2-(3,4-Dihydroxyphenyl)ethyl I(2)-D-glucopyranoside, Q27134280, (2R,3R,4S,5S,6R)-2-(3,4-Dihydroxyphenethoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 341.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name (2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.8
Molecular Formula C14H20O8
Prediction Swissadme 0.0
Inchi Key PQQITYGQJLPDFC-RKQHYHRCSA-N
Fcsp3 0.5714285714285714
Logs -0.462
Rotatable Bond Count 5.0
Logd -0.63
Compound Name 2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 316.116
Formal Charge 0.0
Monoisotopic Mass 316.116
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 316.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -0.7909153818181821
Inchi InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
Smiles C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Carduus Crispus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Knema Attenuata (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Lepisorus Contortus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Zantedeschia Aethiopica (Plant) Rel Props:Source_db:npass_chem_all
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