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Berkeleyacetal A

PubChem CID: 24179625

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Compound Synonyms berkeleyacetal A, methyl (1S,2S,12S,14R,17R,19S,21R)-2,6,6,11,14,19-hexamethyl-8,15,20-trioxo-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,10-diene-1-carboxylate, Methyl (1S,2S,12S,14R,17R,19S,21R)-2,6,6,11,14,19-hexamethyl-8,15,20-trioxo-7,16,18-trioxapentacyclo(12.6.1.0,.0,.0,)henicosa-4,10-diene-1-carboxylic acid, methyl (1S,2S,12S,14R,17R,19S,21R)-2,6,6,11,14,19-hexamethyl-8,15,20-trioxo-7,16,18-trioxapentacyclo(12.6.1.02,12.05,10.017,21)henicosa-4,10-diene-1-carboxylate, Methyl (1S,2S,12S,14R,17R,19S,21R)-2,6,6,11,14,19-hexamethyl-8,15,20-trioxo-7,16,18-trioxapentacyclo[12.6.1.0,.0,.0,]henicosa-4,10-diene-1-carboxylic acid, CHEMBL252920, CHEBI:199477
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 1100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name methyl (1S,2S,12S,14R,17R,19S,21R)-2,6,6,11,14,19-hexamethyl-8,15,20-trioxo-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,10-diene-1-carboxylate
Nih Violation False
Prediction Hob 1.0
Xlogp 1.9
Is Pains False
Molecular Formula C26H32O8
Prediction Swissadme 1.0
Inchi Key XNTNCSKBTFROEZ-YAVZHVFSSA-N
Fcsp3 0.6923076923076923
Rotatable Bond Count 2.0
Compound Name Berkeleyacetal A
Prediction Hob Swissadme 1.0
Exact Mass 472.21
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 472.21
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 472.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.8221108000000013
Inchi InChI=1S/C26H32O8/c1-12-14-10-17(27)34-23(3,4)15(14)8-9-25(6)16(12)11-24(5)18-20(33-21(24)29)32-13(2)19(28)26(18,25)22(30)31-7/h8,13,16,18,20H,9-11H2,1-7H3/t13-,16-,18+,20+,24+,25-,26-/m0/s1
Smiles C[C@H]1C(=O)[C@@]2([C@@H]3[C@H](O1)OC(=O)[C@@]3(C[C@@H]4[C@@]2(CC=C5C(=C4C)CC(=O)OC5(C)C)C)C)C(=O)OC
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Allium Monspessulanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Arbutus Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Taurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Buchenavia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Hypoxis Nyasica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Otostegia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients
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