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beta-Cyclocitral

PubChem CID: 9895

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Compound Synonyms beta-Cyclocitral, 432-25-7, b-cyclocitral, 2,6,6-Trimethylcyclohexene-1-carbaldehyde, 2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde, 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-, .beta.-Cyclocitral, 2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE, 1-Formyl-2,6,6-trimethyl-1-cyclohexene, CYCLOCITRAL, alpha(beta)-Cyclocitral, 2,6,6-Trimethylcyclohexenecarbaldehyde, 2,6,6-trimethylcyclohex-1-enecarbaldehyde, beta -cyclocitral, MFCD00079078, DTXSID7047142, CHEBI:53177, 77Y0U2X29G, Cyclohexenecarboxaldehyde, 2,6,6-trimethyl-, EINECS 207-081-3, 2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde, 52844-21-0, CYCLOCITRAL, .BETA.-, AI3-37227, 2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde, DTXCID5027142, 2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde, FEMA NO. 3639, .BETA.-, 2,6,6-trimethyl-cyclohexene-1-carboxaldehyde, b-Cyclocitral, Technical Grade, ss-Cyclocitral, UNII-77Y0U2X29G, beta cyclocitral, beta-cyclocitrol, ?-Cyclocitral-d5, beta-Cyclocitral, Technical Grade, 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-, 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde, 1-Formyl-2,6,6-trimethyl-1-cyclohexene, 2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde, ss-Cyclocitral, CYCLOCITRAL, BETA-, UNII-GLL5338RMI, beta-Cyclocitral, >=95%, GLL5338RMI, SCHEMBL309759, CHEMBL1952257, ?-Cyclocitral, Technical Grade, MSK2939, DDA99598, EINECS 258-219-4, FEMA NO. 3639, BETA-, Tox21_302524, beta-Cyclocitral, analytical standard, AKOS022504751, 1ST2939, CS-W010947, HY-W010231, NCGC00256741-01, AS-56746, CAS-432-25-7, DA-59357, SY029933, 2,6,6-Trimethyl-1-cyclohexenecarbaldehyde, 2,6,6-Trimethyl-Cyclohexenecarboxaldehyde, 2,6,6-trimethyl-cyclohexene-1-carbaldehyde, DB-302496, NS00013267, C20425, EN300-180215, F14917, 2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde #, Q27124011, Z1255386953, Pentadeuterio-beta-cyclocitral, 1-Formyl-2,6,6-trimethyl-1-cyclohexene
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 Apocarotenoids (β-)
Deep Smiles O=CC=CC)CCCC6C)C
Heavy Atom Count 11.0
Classyfire Class Organic oxides
Description Constituent of saffron and many other plant materials. Production by Microcystis subspecies A 50:50 mixture with 2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde <ht>JQM42-W</ht> is used as a flavouring ingredient. beta-Cyclocitral is found in many foods, some of which are orange mint, herbs and spices, fig, and tea.
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 199.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q16236
Iupac Name 2,6,6-trimethylcyclohexene-1-carbaldehyde
Prediction Hob 1.0
Class Organic oxides
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.4
Superclass Hydrocarbon derivatives
Gsk 4 400 Rule True
Molecular Formula C10H16O
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 0.0
Inchi Key MOQGCGNUWBPGTQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7
Logs -3.365
Rotatable Bond Count 1.0
Logd 3.022
Synonyms &beta, -cyclocitral, 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-, 1-Formyl-2,6,6-trimethyl-1-cyclohexene, 2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde, 2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde, 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-cyclohexene-1-carboxaldehyde, 2,6,6-Trimethyl-cyclohexenecarboxaldehyde, 2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde, 2,6,6-Trimethylcyclohexene-1-carbaldehyde, 2,6,6-Trimethylcyclohexenecarbaldehyde, Alpha(beta)-cyclocitral, b-Cyclocitral, beta -Cyclocitral, Beta-cyclocitral, beta-Cyclocitrol, Cyclohexenecarboxaldehyde, 2,6,6-trimethyl-, Β-cyclocitral, 2,6,6-Trimethyl-cyclohexene-1-carboxaldehyde, 2,6,6-Trimethylcyclohex-1-ene-1-carbaldehyde, alpha(beta)-Cyclocitral, 1-cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl or á-cyclocitral, beta-cyclocitral, cyclocitral b, cyclocitral, beta-, cyclocitral,β-, β- cymen-6-ol, β-cyclocitral, β-cyclocitral c
Substituent Name Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aliphatic homomonocyclic compound
Esol Class Soluble
Functional Groups CC(C)=C(C)C=O
Compound Name beta-Cyclocitral
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 152.12
Formal Charge 0.0
Monoisotopic Mass 152.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 152.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.2487694000000005
Inchi InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
Smiles CC1=C(C(CCC1)(C)C)C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Organic oxides
Np Classifier Superclass Apocarotenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Tortilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699969
  • 2. Outgoing r'ship FOUND_IN to/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1&lt;55::aid-ffj784&gt;3.0.co;2-q
  • 3. Outgoing r'ship FOUND_IN to/from Ailanthus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1739
  • 4. Outgoing r'ship FOUND_IN to/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699302
  • 5. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039
  • 6. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447
  • 7. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958
  • 16. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793971
  • 18. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700146
  • 20. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025
  • 21. Outgoing r'ship FOUND_IN to/from Craibiodendron Yunnanese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9712220
  • 23. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Cupressus Cashmeriana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712130
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  • 30. Outgoing r'ship FOUND_IN to/from Elaeis Guineensis (Plant) Rel Props:Reference:ISBN:9788172362300
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  • 38. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
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  • 41. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
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  • 46. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
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  • 49. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211965
  • 51. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1551156
  • 53. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545
  • 54. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 55. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Perovskia Abrotanoides (Plant) Rel Props:Reference:ISBN:9788185042053
  • 57. Outgoing r'ship FOUND_IN to/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600
  • 58. Outgoing r'ship FOUND_IN to/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 59. Outgoing r'ship FOUND_IN to/from Populus Deltoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697938
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  • 61. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150218
  • 62. Outgoing r'ship FOUND_IN to/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6&lt;434::aid-ffj935&gt;3.0.co;2-0
  • 63. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 64. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084
  • 65. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 66. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
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  • 68. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
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  • 75. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343
  • 76. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643347
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  • 80. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 81. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 82. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 83. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063
  • 84. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 85. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 86. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
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