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Methyl Piperate

PubChem CID: 9921021

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Compound Synonyms Methyl piperate, 6190-46-1, Piperinic acid methyl ester, Piperic acid methyl ester, CHEMBL42965, (2E,4E)-methyl 5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienoate, methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate, 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, methyl ester, (2E,4E)-, 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, methyl ester, (E,E)-, (2E,4E)-methyl 5-(benzo(d)(1,3)dioxol-5-yl)penta-2,4-dienoate, Methyl piperic acid, Piperinsaure-methylester, SCHEMBL3244271, BDBM50305644, HY-N12134, DA-55406, CS-0892113, G88963, Methyl 5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienoate, (2E,4E)-5-Benzo[1,3]dioxol-5-yl-penta-2,4-dienoic acid methyl ester
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 44.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Deep Smiles COC=O)/C=C/C=C/cccccc6)OCO5
Heavy Atom Count 17.0
Classyfire Class Benzodioxoles
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 321.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q64133, Q8BW75, P21396, P19643
Iupac Name methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C13H12O4
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 0.0
Inchi Key VOZJBFJHMHRLDN-ZUVMSYQZSA-N
Silicos It Class Soluble
Fcsp3 0.1538461538461538
Logs -3.976
Rotatable Bond Count 4.0
Logd 3.189
Synonyms methyl piperate
Esol Class Soluble
Functional Groups c/C=C/C=C/C(=O)OC, c1cOCO1
Compound Name Methyl Piperate
Prediction Hob Swissadme 0.0
Exact Mass 232.074
Formal Charge 0.0
Monoisotopic Mass 232.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 232.23
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 -3.519833470588235
Inchi InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+
Smiles COC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
Nring 2.0
Defined Bond Stereocenter Count 2.0
Egan Rule True

  • 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: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 Dalbergia Louvelii (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:cmaup_ingredients;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 Myxopyrum Smilacifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Palisota Barteri (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 Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (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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