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cis-Cinnamaldehyde

PubChem CID: 6428995

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Compound Synonyms cis-Cinnamaldehyde, 57194-69-1, (Z)-cinnamaldehyde, (Z)-3-phenylprop-2-enal, (2Z)-3-phenylprop-2-enal, cis-Cinnamic aldehyde, (Z)-3-Phenyl-2-propenal, (z)-3-phenylacrylaldehyde, (Z)-Cinnamylaldehyde, Cinnamaldehyde, (Z)-, 2-Propenal, 3-phenyl-, (2Z)-, W3HD274KF5, CHEBI:89729, 2-Propenal, 3-phenyl-, (Z)-, (2Z)-3-phenylacrylaldehyde, 3-Phenyl-(Z)-2-Propenal, (2Z)-3-phenyl-2-propenal, (Z)-3-PHENYLPROPENAL, CIS-3-PHENYL-2-PROPENAL, cis-3-phenyl-propenal, UNII-W3HD274KF5, SCHEMBL159856, CHEMBL2289233, DTXSID101020957, AKOS015962539, EN300-7301892, Q27161918, 9Y3
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles O=C/C=Ccccccc6
Heavy Atom Count 10.0
Classyfire Class Cinnamaldehydes
Description Cinnamaldehyde is the organic compound that gives cinnamon its flavor and odor. This pale yellow viscous liquid occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum. The essential oil of cinnamon bark is about 90% cinnamaldehyde. 3-Phenyl-2-propenal is found in many foods, some of which are fig, cloves, anise, and wild celery.
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 121.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (Z)-3-phenylprop-2-enal
Prediction Hob 1.0
Class Cinnamaldehydes
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.9
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule True
Molecular Formula C9H8O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key KJPRLNWUNMBNBZ-DAXSKMNVSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -2.164
Rotatable Bond Count 2.0
State Liquid
Logd 1.812
Synonyms (e)-3-Phenyl-propenal, (e)-Phenylvinyl aldehyde, 2-Propenal, 3-phenyl-, 2-Propenaldehyde, 3-phenyl-, 3-Fenylpropenal, 3-Phenyl-2-propen-1-al, 3-Phenyl-2-propenaldehyde, 3-Phenylacrolein, 3-Phenylacrylaldehyde, 3-Phenylprop-2-enal, 3-Phenylprop-2-enaldehyde, 3-Phenylpropenal, Benzylideneacetaldehyde, beta-Phenylacrolein, beta-Phenylcrolein, Cinnamal, Cinnamaldehyde, Cinnamaldehyde, 8CI, Cinnamic aldehyde, Cinnamyl aldehyde, Cinnamylaldehyde, Cinnemaldehyde, FEMA 2286, Propenaldehyde, 3-phenyl-, Zimtaldehyde, (Z)-Cinnamaldehyde, (Z)-Cinnamylaldehyde, 2-Propenal, 3-phenyl-, (Z)-, 3-Phenyl-(Z)-2-propenal, cis-Cinnamaldehyde, cis-Cinnamic aldehyde, (z )-cinnamaldehyde, (z)-cinnamaldehyde, cinnamaldehyde (z), cis-cinnamaldehyde
Substituent Name Cinnamaldehyde, Phenylpropene, Styrene, Benzenoid, Monocyclic benzene moiety, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups c/C=CC=O
Compound Name cis-Cinnamaldehyde
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 132.058
Formal Charge 0.0
Monoisotopic Mass 132.058
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 132.16
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.1684043999999996
Inchi InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-
Smiles C1=CC=C(C=C1)/C=C\C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Cinnamaldehydes
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 10. Outgoing r'ship FOUND_IN to/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 11. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 13. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701108
  • 15. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643631
  • 16. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cinnamomum Zeylanicum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 19. Outgoing r'ship FOUND_IN to/from Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<1::aid-ffj672>3.0.co;2-4
  • 20. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 21. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 25. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Narcissus Tazetta (Plant) Rel Props:Source_db:npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 30. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264276
  • 31. Outgoing r'ship FOUND_IN to/from Pelargonium Roseum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 32. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 36. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 38. Outgoing r'ship FOUND_IN to/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Syzygium Jambos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697916
  • 41. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 45. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients
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