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Leucasperone B

PubChem CID: 11844108

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Compound Synonyms Leucasperone B, CHEMBL496237, 907595-29-3
Topological Polar Surface Area 110.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 800.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
Nih Violation False
Prediction Hob 1.0
Xlogp 1.3
Is Pains False
Molecular Formula C24H36O7
Prediction Swissadme 0.0
Inchi Key QIFOGQJGAIFKAU-CPWZQVCFSA-N
Fcsp3 0.7083333333333334
Rotatable Bond Count 9.0
Compound Name Leucasperone B
Prediction Hob Swissadme 0.0
Exact Mass 436.246
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 436.246
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 436.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.784179000000001
Inchi InChI=1S/C24H36O7/c1-8-22(5,29)12-20(28)24(7)14(2)11-18(31-16(4)26)21-17(24)9-10-19(27)23(21,6)13-30-15(3)25/h8,14,18,20,28-29H,1,9-13H2,2-7H3/t14-,18+,20?,22?,23-,24-/m0/s1
Smiles C[C@H]1C[C@H](C2=C([C@@]1(C)C(CC(C)(C=C)O)O)CCC(=O)[C@]2(C)COC(=O)C)OC(=O)C
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Centaurea Aspera (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ehretia Aspera (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Aspera (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Hydrangea Aspera (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Leucas Cephalotes (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Leucas Cephotes (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Leucas Eriostoma (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Leucas Indica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Leucas Lanata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Leucas Lavandulaefolia (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Leucas Lavandulifolia (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Leucas Linifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Leucas Martinicensis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Leucas Neufliseana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Leucas Stelligera (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Leucas Stricta (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Leucas Urticaefolia (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Leucas Urticifolia (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Leucas Volkensii (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Osbeckia Aspera (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Smilax Aspera (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Sterblus Aspera (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Trophis Aspera (Plant) Rel Props:Reference:
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