This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

PubChem CID: 11968884

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 266.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 43.0
Description Quercetin 3-o-neohesperidoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-neohesperidoside can be found in black elderberry, which makes quercetin 3-o-neohesperidoside a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Prediction Hob 0.0
Class Flavonoids
Xlogp -0.7
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Molecular Formula C27H30O16
Prediction Swissadme 0.0
Inchi Key DFNXNCCYQRPZMD-QBPMGZHBSA-N
Fcsp3 0.4444444444444444
Logs -4.048
Rotatable Bond Count 6.0
Logd -0.128
Compound Name 3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 610.153
Formal Charge 0.0
Monoisotopic Mass 610.153
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 610.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -2.6792790372093047
Inchi InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Flavonoid-3-O-glycosides

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Diospyros Rhombifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Lannea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home