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1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine

PubChem CID: 11964516

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Compound Synonyms CHEBI:70098, 1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine, CHEMBL1669578, XWQSYLYFCJTIEL-BTLPPRQPSA-N, DTXSID701141373, 117137-68-5, Q27138437, (2E,4E,8E)-9-(1,3-Benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,4,8-nonatrien-1-one, (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one, (2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one, 2,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-, (2E,4E,8E)-, Pyrrolidine, 1-[(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl]-, Pyrrolidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl]-, (E,E,E)-
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 491.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one
Prediction Hob 1.0
Xlogp 4.0
Molecular Formula C20H23NO3
Prediction Swissadme 1.0
Inchi Key XWQSYLYFCJTIEL-BTLPPRQPSA-N
Fcsp3 0.35
Logs -4.067
Rotatable Bond Count 6.0
Logd 3.374
Compound Name 1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine
Prediction Hob Swissadme 1.0
Exact Mass 325.168
Formal Charge 0.0
Monoisotopic Mass 325.168
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 325.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Esol -4.314729600000001
Inchi InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5+,10-6+
Smiles C1CCN(C1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
Nring 3.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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