Pavetannin C1 (CHEM031177)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:27:01 UTC
Update Date2016-11-09 01:19:13 UTC
Accession NumberCHEM031177
Identification
Common NamePavetannin C1
ClassSmall Molecule
DescriptionIsolated from Cinnamomum zeylanicum (cinnamon). Pavetannin C1 is found in ceylon cinnamon and herbs and spices.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Epicatechin(4b->6)epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechinHMDB
Pavetannin C 1HMDB
Chemical FormulaC60H48O24
Average Molecular Mass1153.009 g/mol
Monoisotopic Mass1152.254 g/mol
CAS Registry Number88038-15-7
IUPAC Name5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Traditional Name5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
SMILESOC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=CC(O)=C(C5C(O)C(OC6=C5C(O)=CC(O)=C6)C5=CC(O)=C(O)C=C5)C(O)=C34)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
InChI IdentifierInChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2
InChI KeyVFVVDFLDUBZQGX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP4.19ALOGPS
logP6.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area430.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity289.21 m³·mol⁻¹ChemAxon
Polarizability113.54 ųChemAxon
Number of Rings13ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-2900000015-f7e3dec92d70d97fe497Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-6500000097-37873c41b53fd63efe2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000022-aa1057aa3d8ca6ab6ffcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1901010001-cb1191d19714f4503d8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fa9-3910110010-24349312fc17bec46638Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-1980201002-b30df71d1cc1ab048ebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-0fc3ea78fc359dddc174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v0r-9610000050-98d8be91e1b04cb83bdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uds-9700010013-bf5ce71c78b1f0649057Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-8c2a179c4ce174af52c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900000000-1eb9d120e6ec7a0c1521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-009i-7980000000-f65854ede60d75a6c211Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037670
FooDB IDFDB016797
Phenol Explorer IDNot Available
KNApSAcK IDC00009306
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16165472
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.