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Chavicine

PubChem CID: 1548912

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Compound Synonyms Chavicine, Chavicin, cis-Piperine, 495-91-0, UNII-95JV386FPD, 95JV386FPD, CHAVICINE [MI], PIPERINE, (Z)-, (Z,Z)-1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine, (Z,Z)-1-PIPEROYLPIPERIDINE, Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (Z,Z)-, PIPERIDINE, 1-PIPEROYL-, (Z,Z)-, Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (Z,Z)-, 2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2Z,4Z)-, PIPERIDINE, 1-((2Z,4Z)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-, CAS-94-62-2, SCHEMBL119081, CHEMBL1395862, MXXWOMGUGJBKIW-PORYWJCVSA-N, DTXSID301023602, NCGC00016355-01, EN300-27122035, Q5088510, (2Z,4Z)-5-(1,3-dioxaindan-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one, (2Z,4Z)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-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(CCCCC1CCC2CCCC2C1)C1CCCCC1
Np Classifier Class Piperidine alkaloids
Deep Smiles O=CNCCCCC6))))))/C=CC=C/cccccc6)OCO5
Heavy Atom Count 21.0
Scaffold Graph Node Level OC(CCCCC1CCC2OCOC2C1)N1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 412.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02545, Q99714, B2RXH2, Q16637, P16473, P08659, P00352, P15917, P15428, P04637, P08684, P10635, P05177, O94782, Q99700
Iupac Name (2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT483, NPT149, NPT48, NPT93, NPT210, NPT94, NPT151, NPT539, NPT109, NPT110, NPT208
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C17H19NO3
Scaffold Graph Node Bond Level O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
Prediction Swissadme 1.0
Inchi Key MXXWOMGUGJBKIW-PORYWJCVSA-N
Silicos It Class Soluble
Fcsp3 0.3529411764705882
Logs -4.396
Rotatable Bond Count 3.0
Logd 3.293
Synonyms 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl] piperidine, chavicin, chavicine
Esol Class Soluble
Functional Groups c/C=CC=C/C(=O)N(C)C, c1cOCO1
Compound Name Chavicine
Prediction Hob Swissadme 1.0
Exact Mass 285.136
Formal Charge 0.0
Monoisotopic Mass 285.136
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 285.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -3.736355171428572
Inchi InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3-
Smiles C1CCN(CC1)C(=O)/C=C\C=C/C2=CC3=C(C=C2)OCO3
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 2.0
Egan Rule True
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 Careya Arborea (Plant) Rel Props:Reference:ISBN:9788171360536
  • 5. Outgoing r'ship FOUND_IN to/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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