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12Beta-Hydroxy-1,10-Seco-Withametelin B

PubChem CID: 44425461

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Compound Synonyms 12beta-hydroxy-1,10-seco-withametelin B, CHEMBL230996
Topological Polar Surface Area 82.1
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (9R,17R)-17-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
Prediction Hob 0.0
Xlogp 3.3
Molecular Formula C28H36O6
Prediction Swissadme 1.0
Inchi Key KPKHBVCOOBDWBC-MBWWDCQSSA-N
Fcsp3 0.7142857142857143
Logs -5.061
Rotatable Bond Count 1.0
Logd 3.122
Compound Name 12Beta-Hydroxy-1,10-Seco-Withametelin B
Prediction Hob Swissadme 0.0
Exact Mass 468.251
Formal Charge 0.0
Monoisotopic Mass 468.251
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 468.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -4.764558000000002
Inchi InChI=1S/C28H36O6/c1-14-16-6-5-7-25(30)33-22(16)10-18-17(14)11-24(29)28(4)20(18)8-9-21(28)19-13-32-27(3)12-23(19)34-26(31)15(27)2/h5-6,17-24,29H,2,7-13H2,1,3-4H3/t17?,18?,19-,20?,21?,22+,23+,24+,27+,28?/m0/s1
Smiles CC1=C2C=CCC(=O)O[C@@H]2CC3C1C[C@H](C4(C3CCC4[C@@H]5CO[C@@]6(C[C@H]5OC(=O)C6=C)C)C)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Datura Arborea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Datura Fastuosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Datura Ferox (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Datura Innoxia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Datura Inoxia (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Datura Quercifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Datura Stramonium (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Datura Tatula (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Datura Wrightii (Plant) Rel Props:Reference:
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