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.

7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

PubChem CID: 11968791

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 304.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1170.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C33H42O19
Prediction Swissadme 0.0
Inchi Key FHXACOPOJBXRQQ-BANNQNFNSA-N
Fcsp3 0.6060606060606061
Logs -2.535
Rotatable Bond Count 9.0
Logd -0.314
Compound Name 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 742.232
Formal Charge 0.0
Monoisotopic Mass 742.232
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 742.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -2.6101852307692357
Inchi InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3/t11-,17?,19+,20+,22+,23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)CO)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helichrysum Arenarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Prunus Yedoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (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