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5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

PubChem CID: 162951776

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Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 985.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C27H30O15
Prediction Swissadme 0.0
Inchi Key RTATXGUCZHCSNG-SHPOBGNVSA-N
Fcsp3 0.4444444444444444
Logs -4.377
Rotatable Bond Count 6.0
Logd -0.05
Compound Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 594.158
Formal Charge 0.0
Monoisotopic Mass 594.158
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.460641161904765
Inchi InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17+,18+,20+,21+,22+,23-,26+,27-/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
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