Record Information
Version1.0
Creation date2010-04-08 22:05:16 UTC
Update date2020-02-24 19:10:27 UTC
Primary IDFDB002190
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-Actinidine
Description(S)-Actinidine belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group (S)-Actinidine has been detected, but not quantified in, several different foods, such as kiwis (Actinidia chinensis), teas (Camellia sinensis), black tea, fruits, and green tea. This could make (S)-actinidine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on (S)-Actinidine.
CAS Number524-03-8
Structure
Thumb
Synonyms
SynonymSource
(7S)-4,7-Dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridineHMDB
6,7-dihydro-4,7-Dimethyl-(S)-5H-2-pyrindineHMDB
ActinidineHMDB
Actinidine hydrochloride, (+)-(R)-isomerMeSH, HMDB
(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridinebiospider
5H-2-Pyrindine, 6,7-dihydro-4,7-dimethyl-, (S)-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.53 g/LALOGPS
logP2.85ALOGPS
logP2.56ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)6.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.37 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H13N
IUPAC name4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine
InChI IdentifierInChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3
InChI KeyZHQQRIUYLMXDPP-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2=C(C)C=NC=C12
Average Molecular Weight147.2169
Monoisotopic Molecular Weight147.104799421
Classification
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.59%; H 8.90%; N 9.51%DFC
Melting PointNot Available
Boiling PointBp9 100-103°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]11D -7.2 (CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-Actinidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ls-0900000000-9dd6cee51fead7563c9bSpectrum
Predicted GC-MS(S)-Actinidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-Actinidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-96c0eac3aa6e0b53eda42016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-abaea544aa4e0d3863f32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9500000000-e707ec14de56ef0beb782016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-83cd258222581160ab1b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-585b50f9ce09006b3f7f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ls-2900000000-d8c39ab190dc281d7a352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-275b1c91e27cb2fd92672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-275b1c91e27cb2fd92672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-07f259413e7871b547962021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-914f577946648e5d41242021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-49c8435e2adf3a7ea17e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9600000000-262b8f64323189fae9022021-09-23View Spectrum
NMRNot Available
ChemSpider ID2769415
ChEMBL IDNot Available
KEGG Compound IDC09910
Pubchem Compound ID3530562
Pubchem Substance IDNot Available
ChEBI ID2443
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30346
CRC / DFC (Dictionary of Food Compounds) IDCGR62-K:CGR69-R
EAFUS IDNot Available
Dr. Duke IDACTINIDINE|ACTINIDIN
BIGG IDNot Available
KNApSAcK IDC00001961
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti cholinesterase37733 An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8).DUKE
feline attractantDUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
proteolyticDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).