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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 2-methylpropanoate

PubChem CID: 10076594

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Compound Synonyms CHEMBL474462
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 954.0
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 2-methylpropanoate
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C26H28O14
Prediction Swissadme 0.0
Inchi Key AIDVHFDSVRUDAJ-BUEDXGQVSA-N
Fcsp3 0.3846153846153846
Logs -4.278
Rotatable Bond Count 8.0
Logd 0.694
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 2-methylpropanoate
Prediction Hob Swissadme 0.0
Exact Mass 564.148
Formal Charge 0.0
Monoisotopic Mass 564.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 564.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.6244752000000022
Inchi InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1
Smiles CC(C)C(=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 Buphthalmum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cotyledon Fimbriata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Inula Cuspidata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Inula Eupatorioides (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Inula Falconeri (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Inula Grandis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Inula Hupehensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Inula Magnifica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Inula Nervosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Inula Obtusifolia (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Inula Rhizocephala (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Inula Royleana (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Orostachys Fimbriata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Polygonum Salicifolium (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Syzygium Salicifolium (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
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