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4,25-Dehydrominiolutelide B

PubChem CID: 71608260

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Compound Synonyms 4,25-Dehydrominiolutelide B, methyl (1S,10R,12S,13S,15R,18R,19S,20R,21S)-12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate, Methyl (1S,10R,12S,13S,15R,18R,19S,20R,21S)-12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo(16.3.1.0,.0,.0,.0,)docosa-3,8-diene-20-carboxylic acid, methyl (1S,10R,12S,13S,15R,18R,19S,20R,21S)-12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo(16.3.1.03,8.010,21.012,20.015,19)docosa-3,8-diene-20-carboxylate, Methyl (1S,10R,12S,13S,15R,18R,19S,20R,21S)-12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0,.0,.0,.0,]docosa-3,8-diene-20-carboxylic acid, CHEBI:199558
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 1230.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name methyl (1S,10R,12S,13S,15R,18R,19S,20R,21S)-12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C26H30O10
Prediction Swissadme 0.0
Inchi Key DNXKJVUHCLCPTL-DFOHKYHISA-N
Fcsp3 0.6538461538461539
Logs -4.776
Rotatable Bond Count 2.0
Logd 1.86
Compound Name 4,25-Dehydrominiolutelide B
Prediction Hob Swissadme 0.0
Exact Mass 502.184
Formal Charge 0.0
Monoisotopic Mass 502.184
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 502.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.892899200000002
Inchi InChI=1S/C26H30O10/c1-11-13-8-17(27)36-21(3,4)14(13)9-16-23(6)15(11)10-22(5)18(28)34-20-25(22,30)24(23,19(29)32-7)26(31,35-16)12(2)33-20/h8-9,12,15-16,20,30-31H,1,10H2,2-7H3/t12-,15-,16+,20+,22-,23+,24-,25-,26+/m0/s1
Smiles C[C@H]1[C@@]2([C@]3([C@@]4([C@@H](C[C@@]5([C@]3([C@H](O1)OC5=O)O)C)C(=C)C6=CC(=O)OC(C6=C[C@H]4O2)(C)C)C)C(=O)OC)O
Nring 6.0
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 Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Otostegia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients
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