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Bruceolline J

PubChem CID: 56833858

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Compound Synonyms Bruceolline J, CHEBI:68921, CHEMBL1922991, DTXSID601165174, Q27137276, (2R)-2-hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one, (2R)-3,4-Dihydro-2-hydroxy-3,3-dimethylcyclopent[b]indol-1(2H)-one, 1346764-82-6
Topological Polar Surface Area 53.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 326.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a.
Iupac Name (2R)-2-hydroxy-3,3-dimethyl-2,4-dihydrocyclopenta[b]indol-1-one
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C13H13NO2
Prediction Swissadme 0.0
Inchi Key QLFDLIVQYIHVGJ-LBPRGKRZSA-N
Fcsp3 0.3076923076923077
Logs -3.037
Rotatable Bond Count 0.0
Logd 1.592
Compound Name Bruceolline J
Prediction Hob Swissadme 0.0
Exact Mass 215.095
Formal Charge 0.0
Monoisotopic Mass 215.095
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 215.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -2.9453123999999997
Inchi InChI=1S/C13H13NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,12,14,16H,1-2H3/t12-/m0/s1
Smiles CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O)C
Nring 3.0
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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