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Leucasperoside B

PubChem CID: 11844236

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Compound Synonyms leucasperoside B, (2S,4aS,4bR,7R,10aR)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one, (2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one, CHEMBL449551, 907595-33-9
Topological Polar Surface Area 196.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1110.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name (2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
Nih Violation True
Prediction Hob 0.0
Xlogp 1.4
Is Pains False
Molecular Formula C32H50O12
Prediction Swissadme 0.0
Inchi Key JPLVFJHIDXDOIR-UVDPIALLSA-N
Fcsp3 0.84375
Rotatable Bond Count 7.0
Compound Name Leucasperoside B
Prediction Hob Swissadme 0.0
Exact Mass 626.33
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 626.33
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 626.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -4.139488000000003
Inchi InChI=1S/C32H50O12/c1-6-31(4)9-7-16-15(12-31)17(35)11-20-30(2,3)21(8-10-32(16,20)5)43-29-27(25(39)23(37)19(14-34)42-29)44-28-26(40)24(38)22(36)18(13-33)41-28/h6,12,16,18-29,33-34,36-40H,1,7-11,13-14H2,2-5H3/t16-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,31-,32+/m0/s1
Smiles C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C=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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