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2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)-

PubChem CID: 44584347

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Compound Synonyms 113472-20-1, 2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)-, trans-ABA alcohol, trans-abscisic alcohol, S-(+)-abscisic alcohol, trans-abscisic acid alcohol, CHEMBL458255, DTXSID301114396, AKOS040736291, (4S)-4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 427.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
Nih Violation False
Prediction Hob 1.0
Xlogp 1.4
Is Pains False
Molecular Formula C15H22O3
Prediction Swissadme 1.0
Inchi Key GRJFTUSJGMRSSJ-SQGBXOFWSA-N
Fcsp3 0.5333333333333333
Rotatable Bond Count 3.0
Compound Name 2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)-
Prediction Hob Swissadme 1.0
Exact Mass 250.157
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 250.157
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 250.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 2.0
Esol -2.0823955999999995
Inchi InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1
Smiles CC1=CC(=O)CC([C@]1(/C=C/C(=C/CO)/C)O)(C)C
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
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