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(1S,4S,5R,9R,10R,13R,15S)-10-hydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

PubChem CID: 163048085

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Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 825.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (1S,4S,5R,9R,10R,13R,15S)-10-hydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Nih Violation False
Prediction Hob 1.0
Xlogp 4.4
Is Pains False
Molecular Formula C25H36O5
Prediction Swissadme 1.0
Inchi Key AAACJXBPRRVSAV-IWOFRZIQSA-N
Fcsp3 0.76
Rotatable Bond Count 4.0
Compound Name (1S,4S,5R,9R,10R,13R,15S)-10-hydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Prediction Hob Swissadme 1.0
Exact Mass 416.256
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 416.256
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 416.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.899159600000001
Inchi InChI=1S/C25H36O5/c1-15(2)13-19(26)30-20-16(3)17-7-12-25(29)23(5)10-6-9-22(4,21(27)28)18(23)8-11-24(20,25)14-17/h13,17-18,20,29H,3,6-12,14H2,1-2,4-5H3,(H,27,28)/t17-,18-,20+,22-,23-,24+,25-/m1/s1
Smiles CC(=CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@@]3([C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C)O)C
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients
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