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[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate

PubChem CID: 10370955

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Compound Synonyms CHEMBL474868
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 970.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C27H30O14
Prediction Swissadme 0.0
Inchi Key SOEZANHKTWLRIX-BAHLFPRBSA-N
Fcsp3 0.4074074074074074
Logs -4.41
Rotatable Bond Count 9.0
Logd 1.25
Compound Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
Prediction Hob Swissadme 0.0
Exact Mass 578.164
Formal Charge 0.0
Monoisotopic Mass 578.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 578.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.7768230878048805
Inchi InChI=1S/C27H30O14/c1-10(2)6-17(30)38-9-16-19(31)22(34)24(36)27(41-16)40-15-8-14-18(21(33)26(15)37-3)20(32)23(35)25(39-14)11-4-5-12(28)13(29)7-11/h4-5,7-8,10,16,19,22,24,27-29,31,33-36H,6,9H2,1-3H3/t16-,19-,22+,24-,27-/m1/s1
Smiles CC(C)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Inula Cuspidata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Inula Eupatorioides (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Inula Falconeri (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Inula Grandis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Inula Hupehensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Inula Magnifica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Inula Nervosa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Inula Obtusifolia (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Inula Rhizocephala (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Inula Royleana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
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