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Ajugamarin A 1

PubChem CID: 6440613

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Compound Synonyms Ajugamarin A 1, Ajugamarin A1, 78798-40-0, CHEBI:69878, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (2E)-, CHEMBL1813866, AKOS040750253, Q27138220, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 2.2
Molecular Formula C29H40O10
Prediction Swissadme 0.0
Inchi Key HZPBAEMQRBYDPW-CJARLIFWSA-N
Fcsp3 0.7241379310344828
Logs -3.342
Rotatable Bond Count 11.0
Logd 1.79
Compound Name Ajugamarin A 1
Prediction Hob Swissadme 0.0
Exact Mass 548.262
Formal Charge 0.0
Monoisotopic Mass 548.262
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 548.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -3.9140998000000016
Inchi InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1
Smiles C/C=C(\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)O)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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