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Ajugamarin H1

PubChem CID: 21629954

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Compound Synonyms Ajugamarin H1, CHEBI:69875, 122616-88-0, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate, (1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate, ((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-((2S)-2-((E)-2-methylbut-2-enoyl)oxy-2-(5-oxo-2H-furan-3-yl)ethyl)spiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-1-yl) (2S)-2-methylbutanoate, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5,6-dimethyl-4-(((2S)-2-methylbutanoyl)oxy)octahydro-2H-spiro(naphthalene-1,2'-oxiran)-5-yl)-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate, CHEMBL1813863, DTXSID201098032, FS-7961, Q27138217, 2-Butenoic acid, 2-methyl-, (1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-4-[(2S)-2-methyl-1-oxobutoxy]spiro[naphthalene-1(2H),2a(2)-oxiran]-5-yl]-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2E)-
Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1270.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
Prediction Hob 0.0
Xlogp 4.2
Molecular Formula C34H48O11
Prediction Swissadme 0.0
Inchi Key YUTIPMUBYJJHKA-LZLNCZMXSA-N
Fcsp3 0.7352941176470589
Logs -4.133
Rotatable Bond Count 15.0
Logd 3.089
Compound Name Ajugamarin H1
Prediction Hob Swissadme 0.0
Exact Mass 632.32
Formal Charge 0.0
Monoisotopic Mass 632.32
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 632.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -5.4190314000000015
Inchi InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h10,14,19,21,25-27,29H,9,11-13,15-18H2,1-8H3/b20-10+/t19-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
Smiles CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C
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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