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Isomyristicin

PubChem CID: 6436484

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Compound Synonyms Isomyristicin, Trans-isomyristicin, 18312-21-5, 4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole, (E)-Isomyristicin, 487-62-7, 1,3-Benzodioxole, 4-methoxy-6-(1-propen-1-yl)-, 4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole, EINECS 242-198-3, (E)-4-methoxy-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole, (E)-4-Methoxy-6-(propen-1-yl)-1,3-benzodioxole, CHEMBL1642213, CHEBI:173923, DTXSID901317803, GLXC-15466, STK693386, AKOS005605020, FI70266, Propantheline bromide (JP15/USP/INN), Propantheline bromide [USAN:INN:BAN:JAN], CS-0328462, NS00052001, 4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9CI, (E)-4-methoxy-6-(prop-1-enyl)benzo[d][1,3]dioxole, 1-Methoxy-2,3-methylenedioxy-5-(1-propenyl)benzene, Q67880222, (E)-1-Methoxy-5-propenyl-2,3-(methylenedioxy)benzene, 4-methoxy-6-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole, Z2106609031
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 27.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles C/C=C/cccOC))ccc6)OCO5
Heavy Atom Count 14.0
Classyfire Class Benzodioxoles
Description Found in dill, parsley and nutmeg oils
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 215.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
Prediction Hob 1.0
Class Benzodioxoles
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.7
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C11H12O3
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 1.0
Inchi Key DHUZAAUGHUHIDS-ONEGZZNKSA-N
Silicos It Class Soluble
Fcsp3 0.2727272727272727
Logs -2.927
Rotatable Bond Count 2.0
State Solid
Logd 2.587
Synonyms (E)-4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 1-Methoxy-2,3-methylenedioxy-5-(1-propenyl)benzene, 4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9CI, Bromure de propantheline, Bromuro de proantelina, Corrigast, Ercorax, Ercotina, Isomyristicin, Ketaman, Kivatin, Neometantyl, Neopepulsan, Pantas, Pantheline, Pervagal, Pro-banthine, Pro-gastron, Probantine, Prodixamon, Propantel, Propantelina bromuro, Propantheline, Propantheline bromide, Propantheline bromide (jp15/usp/inn), Propanthelini bromidum, 4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9ci, bromuro De proantelina, pro-Banthine, pro-Gastron, Propantheline bromide (JP15/usp/inn), isomyristicin
Esol Class Soluble
Functional Groups c/C=C/C, c1cOCO1, cOC
Compound Name Isomyristicin
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 192.079
Formal Charge 0.0
Monoisotopic Mass 192.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 192.21
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 -2.9241696571428566
Inchi InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
Smiles C/C=C/C1=CC2=C(C(=C1)OC)OCO2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Benzodioxoles
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Chrysanthemum Sinense (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Conioselinum Vaginatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Dicksonia Scabra (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ligusticum Brachylobum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ligusticum Chuanxiong (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ligusticum Elatum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ligusticum Jeholense (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ligusticum Lucidum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ligusticum Porteri (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ligusticum Scoticum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ligusticum Tenuissimum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ligustrum Sinense (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Limonium Sinense (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Mosla Dianthera (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Mosla Grosseserrata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Mosla Punctata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Patrinia Scabra (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Richardia Scabra (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669
  • 27. Outgoing r'ship FOUND_IN to/from Selinum Vaginatum (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Tetracentron Sinense (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Trinia Scabra (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Zehneria Scabra (Plant) Rel Props:Reference:
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