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Ajuganipponin A

PubChem CID: 56665038

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Compound Synonyms Ajuganipponin A, 936323-13-6, CHEBI:69879, [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate, (1S)-2-{(1R,4R,4aR,5S,6R,8S,8aR)-4,8-bis(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate, ((1S)-2-((1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro(3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane)-1-yl)-1-(5-oxo-2H-furan-3-yl)ethyl) (E)-2-methylbut-2-enoate, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-4,8-bis(acetyloxy)-8a-((acetyloxy)methyl)-5,6-dimethyloctahydro-2H-spiro(naphthalene-1,2'-oxiran)-5-yl)-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate, CHEMBL1813867, FS-7962, DA-70658, Q27138222
Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1200.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C31H42O11
Prediction Swissadme 0.0
Inchi Key SJNMHXILDVKBPL-BEEMTZEWSA-N
Fcsp3 0.7096774193548387
Logs -3.353
Rotatable Bond Count 13.0
Logd 1.92
Compound Name Ajuganipponin A
Prediction Hob Swissadme 0.0
Exact Mass 590.273
Formal Charge 0.0
Monoisotopic Mass 590.273
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 590.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -4.408129200000001
Inchi InChI=1S/C31H42O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acypha Ciliata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Australis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ajuga Bracteosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ajuga Chamaepitys (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ajuga Decumbens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ajuga Forrestii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ajuga Genevensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ajuga Integrifolia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ajuga Lupulina (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ajuga Macrocarpa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ajuga Macrosperma (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ajuga Nipponensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ajuga Parviflora (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ajuga Remota (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ajuga Reptans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ajuga Spectabilis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ajuga Taiwanensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Bergenia Ciliata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Eragrostis Ciliata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Justicia Ciliata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Lindernia Ciliata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Populus Ciliata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Strobilanthes Ciliata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Swertia Ciliata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Toona Ciliata (Plant) Rel Props:Reference:
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