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Piperolein B

PubChem CID: 21580213

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Compound Synonyms Piperolein B, PIPERROLEIN B, Piperoleine B, 30505-89-6, (E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one, CHEMBL256214, MEGxp0_000205, SCHEMBL15471329, ACon1_000259, CHEBI:177772, FAXXHNWVMKTOFF-UXBLZVDNSA-N, DTXSID101317592, BDBM50479140, NCGC00180733-01, BRD-K04771916-001-01-8, (8E)-9-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-8-nonen-1-one, Piperidine, 1-[(8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-, (8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one, (E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one, 8-Nonen-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (8E)-, Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-, (E)-, Piperidine, 1-[9-[3,4-(methylenedioxy)phenyl]-8-nonenoyl]-, (E)-, NCGC00180733-02!(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCCC1
Np Classifier Class Piperidine alkaloids
Deep Smiles O=CNCCCCC6))))))CCCCCC/C=C/cccccc6)OCO5
Heavy Atom Count 25.0
Classyfire Class Benzodioxoles
Description Minor constituent of Piper nigrum (black pepper). Piperolein B is found in herbs and spices and pepper (spice).
Scaffold Graph Node Level OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 431.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P05362
Iupac Name (E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
Prediction Hob 0.0
Class Benzodioxoles
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 4.9
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule False
Molecular Formula C21H29NO3
Scaffold Graph Node Bond Level O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1
Prediction Swissadme 0.0
Inchi Key FAXXHNWVMKTOFF-UXBLZVDNSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5714285714285714
Logs -4.548
Rotatable Bond Count 8.0
Logd 3.66
Synonyms Piperolein B, piperolein b, piperoleine b, piperoleins b
Esol Class Moderately soluble
Functional Groups CC(=O)N(C)C, c/C=C/C, c1cOCO1
Compound Name Piperolein B
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 343.215
Formal Charge 0.0
Monoisotopic Mass 343.215
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 343.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.8605954
Inchi InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
Smiles C1CCN(CC1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Benzodioxoles
Np Classifier Superclass Lysine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Webbiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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