Castacrenin G (CHEM026718)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:11:40 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026718
Identification
Common NameCastacrenin G
ClassSmall Molecule
DescriptionCastacrenin G is found in nuts. Castacrenin G is a constituent of the wood of Castanea crenata (Japanese chestnut)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC54H28O32
Average Molecular Mass1188.781 g/mol
Monoisotopic Mass1188.056 g/mol
CAS Registry Number200435-38-7
IUPAC Name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone
Traditional Name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone
SMILESOC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12
InChI IdentifierInChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2
InChI KeyIVKFUZPXWZMSIV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Ellagic_acid
  • Pentacarboxylic acid or derivatives
  • Furanocoumarin
  • Linear furanocoumarin
  • Psoralen
  • 7,8-dihydroxycoumarin
  • Gallic acid or derivatives
  • Isocoumarin
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • 2-benzopyran
  • Coumaran
  • Pyranone
  • Delta valerolactone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Delta_valerolactone
  • Benzenoid
  • Oxane
  • Pyran
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Lactone
  • Ketone
  • Ether
  • Enol
  • Polyol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
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 Solubility6.05 g/LALOGPS
logP3.2ALOGPS
logP3.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area534.08 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity270.58 m³·mol⁻¹ChemAxon
Polarizability104.22 ųChemAxon
Number of Rings14ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fe0-0906000020-9ccdd0f7e350de583458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0924000000-a76dd667f7f84321039bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-3095003340-3030a52bc0dff7139eddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0900000000-bd66b284a1abecf781b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000010-561aad4881cbfd3b8850Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00tf-1930000020-442f9f4cea1635b6eb40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ed2f1329b31fed7131a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-93483dba0fc81bb95b94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-5900000000-38ecf9a5bd50cef908c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-0b09c4bc736def01e10dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0900000000-f16d8128e4b421dea186Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kci-0900000000-8fa96800654bbcc682fcSpectrum
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 IDHMDB0031895
FooDB IDFDB008580
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID17300578
ChEBI IDNot Available
PubChem Compound ID22834921
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.