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Safranal

PubChem CID: 61041

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Compound Synonyms Safranal, 116-26-7, 2,3-Dihydro-2,2,6-trimethylbenzaldehyde, 1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-, 2,6,6-trimethylcyclohexa-1,3-dienecarbaldehyde, 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde, Dehydro-beta-cyclocitral, 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde, (2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal, FEMA No. 3389, 2,6,6-Trimethyl-1,3-cyclohexadienal, 1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene, 2,6,6-Trimethylcyclohexa-1,3-dienyl methanal, EINECS 204-133-7, DTXSID7049398, CHEBI:53169, 4393FR07EA, SAFRANAL [MI], MFCD00209531, DTXCID4029357, DEHYDRO-.BETA.-CYCLOCITRAL, Safranal (>80%), 2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL [FHFI], UNII-4393FR07EA, 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde, 2,2,6-Trimethyl-4,6-cyclohexadien-1-aldehyde, 2,6,6-Trimethyl-1,3-cyclohexadiene-1-aldehyde, , Dehydro-b-cyclocitral, Safranal (>80per cent), SCHEMBL23561, Safranal, >=90%, stabilized, CHEMBL3183495, FEMA 3389, GTPL13283, SGAWOGXMMPSZPB-UHFFFAOYSA-, HY-N7560, Tox21_202723, Safranal,stabilized with a-tocopherol, AKOS022504707, FD75181, NCGC00260271-01, AS-75889, CAS-116-26-7, SY317420, DB-019750, A3429, CS-0133689, NS00012258, 1-Formyl-2,6,6-trimethyl-1,3-cyclohexadiene, C17062, D78038, EN300-781042, Q424919, 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde, 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde #, BRD-K90582192-001-01-9, 2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9CI, Z1255446334, InChI=1/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3, 204-133-7
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)C=CCC6C)C
Heavy Atom Count 11.0
Classyfire Class Organic oxides
Description Constituent of saffron (Crocus sativa). Flavouring ingredient It is believed that safranal is a degradation product of the carotenoid zeaxanthin via the intermediacy of picrocrocin., Safranal is an effective anticonvulsant shown to act as an agonist at GABAA receptors. Safranal also exhibits high antioxidant and free radical scavenging activity, along with cytotoxicity towards cancer cells in vitro. It has also been shown to have antidepressant properties., Safranal is an organic compound isolated from saffron, the spice consisting of the stigmas of crocus flowers (Crocus sativus). It is the constituent primarily responsible for the aroma of saffron. Safranal is found in tea, saffron, and fig.
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 231.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P0DTD1, n.a., P19838
Iupac Name 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
Prediction Hob 1.0
Class Organic oxides
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.1
Superclass Organic oxygen compounds
Gsk 4 400 Rule True
Molecular Formula C10H14O
Scaffold Graph Node Bond Level C1=CCCC=C1
Prediction Swissadme 0.0
Inchi Key SGAWOGXMMPSZPB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -3.06
Rotatable Bond Count 1.0
State Solid
Logd 2.7
Synonyms (2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal, 1-Formyl-2,6,6-trimethyl-1,3-cyclohexadiene, 1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene, 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-, 2,3-Dihydro-2,2,6-trimethylbenzaldehyde, 2,6,6-Trimethyl-1,3-cyclohexadienal, 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde, 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde, 2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9CI, 2,6,6-Trimethylcyclohexa-1,3-dienyl methanal, Dehydro-b-cyclocitral, Dehydro-beta-cyclocitral, dehydro-β-cyclocitral, FEMA 3389, 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde, Dehydro-β-cyclocitral, 2,3-dihydro-2,2,6-Trimethylbenzaldehyde, 2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9ci, 2,6,6-trimethyl-1,3-cyclohexadien-1-carboxaldehyde(safranal), 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde, safranal, satranal
Esol Class Soluble
Functional Groups CC1=C(C=O)CCC=C1
Compound Name Safranal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.104
Formal Charge 0.0
Monoisotopic Mass 150.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 150.22
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 -2.0535702000000002
Inchi InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
Smiles CC1=C(C(CC=C1)(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

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  • 32. Outgoing r'ship FOUND_IN to/from Phlomoides Umbrosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764184
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  • 37. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895194
  • 39. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o
  • 40. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731
  • 41. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1359681
  • 42. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
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  • 44. Outgoing r'ship FOUND_IN to/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
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