Samarangenin A (CHEM033037)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:53:08 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033037
Identification
Common NameSamarangenin A
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC37H28O18
Average Molecular Mass760.613 g/mol
Monoisotopic Mass760.128 g/mol
CAS Registry Number147103-18-2
IUPAC Name(9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one
Traditional Name(9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one
SMILES[H][C@]12CC3=C(O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C3O)C1([H])C3=C(O)C=C(O)C=C3O[C@@]([H])(C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(=O)O2)[C@@]1([H])O
InChI IdentifierInChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2/t24-,27?,31-,33-,35-/m0/s1
InChI KeyJENRLNPKDHPCHO-MCILTNLCSA-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 Parents
Substituents
  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Catechin gallate
  • Hydrolyzable tannin
  • Epigallocatechin
  • Catechin
  • Tannin
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • Diaryl ether
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Pyrogallol derivative
  • Benzenetriol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility0.31 g/LALOGPS
logP3.01ALOGPS
logP3.72ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.55ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area316.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity184.44 m³·mol⁻¹ChemAxon
Polarizability68.7 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-03di-0000000900-87c663e0d7427050cdf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0100001900-278df6816cfd546a1585Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-3800005900-452721a4aba60cc6a231Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000900-063aa97b800ff9060296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000002900-5ab252162300f23be40bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900001100-c9696670bf4b4154e72cSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available