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1,5-dihydroxy-3-methoxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

PubChem CID: 44144324

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Compound Synonyms MLS002473042, CHEMBL1901330, HMS2193I18, SMR001397146
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 647.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id O75496, Q13526
Iupac Name 1,5-dihydroxy-3-methoxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C20H20O11
Prediction Swissadme 0.0
Inchi Key XMVBNLMKPMPWAX-DZUHBENNSA-N
Fcsp3 0.35
Logs -3.664
Rotatable Bond Count 4.0
Logd 0.399
Compound Name 1,5-dihydroxy-3-methoxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Prediction Hob Swissadme 0.0
Exact Mass 436.101
Formal Charge 0.0
Monoisotopic Mass 436.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 436.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.3464813483870968
Inchi InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m0/s1
Smiles COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Gentiana Bavarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Gentiana Brachyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Gentiana Campestris (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Gentiana Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rhodiola Heterodonta (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Swertia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Swertia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Swertia Tosaensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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