Samarangenin B (CHEM033038)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:53:14 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033038
Identification
Common NameSamarangenin B
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31-Nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1,.1,.0,.0,.0,]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoic acidGenerator
(9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31-Nonahydroxy-12-oxo-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-33-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC44H32O22
Average Molecular Mass912.718 g/mol
Monoisotopic Mass912.139 g/mol
CAS Registry Number147103-19-3
IUPAC Name(9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-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-33-yl 3,4,5-trihydroxybenzoate
Traditional Name(9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-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-33-yl 3,4,5-trihydroxybenzoate
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])OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29-,32?,38-,41-,42-/m0/s1
InChI KeyOLBCNYLXXLYHAI-XYOIDCOGSA-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
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Diaryl ether
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Benzoate ester
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.28 g/LALOGPS
logP3.64ALOGPS
logP5.31ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area383.74 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity220.2 m³·mol⁻¹ChemAxon
Polarizability83.02 ųChemAxon
Number of Rings9ChemAxon
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-0500000539-c51c15e7724d314ad29bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000562-41b0c2e27cc4728e1a37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1900001120-7825c8b2a0b9872f5238Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0300000129-f8e1674765d74da43534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0j4l-0700000695-c3dcc0b9c0ec6a9a9bf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000010-dbb9fd8da58306b32551Spectrum
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