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Bruceolline K

PubChem CID: 56833859

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Compound Synonyms Bruceolline K, CHEBI:68922, CHEMBL1922992, DTXSID401125186, Q27137277, (2R)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl beta-D-glucopyranoside, 1346764-86-0, Cyclopent[b]indol-1(2H)-one, 2-(I(2)-D-glucopyranosyloxy)-3,4-dihydro-3,3-dimethyl-, (2R)-
Topological Polar Surface Area 132.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 584.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id n.a.
Iupac Name (2R)-3,3-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrocyclopenta[b]indol-1-one
Prediction Hob 1.0
Xlogp 0.6
Molecular Formula C19H23NO7
Prediction Swissadme 0.0
Inchi Key OVQDAMWIXJSLMW-UZLGDHMWSA-N
Fcsp3 0.5263157894736842
Logs -3.037
Rotatable Bond Count 3.0
Logd 1.142
Compound Name Bruceolline K
Prediction Hob Swissadme 0.0
Exact Mass 377.147
Formal Charge 0.0
Monoisotopic Mass 377.147
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 377.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.5813032666666667
Inchi InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1
Smiles CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Arnica Mollis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Blumea Mollis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Brucea Antidysenterica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Mollis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Eria Mollis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ficus Mollis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Helianthus Mollis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Minthostachys Mollis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Pedicularis Mollis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Plectranthus Mollis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Sophora Mollis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Teramnus Mollis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Thermopsis Mollis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Wyethia Mollis (Plant) Rel Props:Reference:
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