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3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione

PubChem CID: 44575695

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Compound Synonyms CHEMBL501915
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 964.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C27H30O14
Prediction Swissadme 0.0
Inchi Key UMBHTGLJTANWCB-YORKFUMESA-N
Fcsp3 0.4814814814814814
Logs -3.357
Rotatable Bond Count 5.0
Logd 0.296
Compound Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
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 10.0
Total Bond Stereocenter Count 0.0
Esol -3.2000279658536614
Inchi InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15-,18-,21-,22+,23+,24+,25-,26+,27-/m1/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=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Rubia Cordifolia (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Rubia Manjith (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Rubia Oncotricha (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rubia Schumanniana (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Rubia Schumannina (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Rubia Sikkimensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Rubia Tinctorum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Rubia Ustulata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Rubia Wallichiana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rubia Yunnanensis (Plant) Rel Props:Reference:
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