Putranjivain A (CHEM027812)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:00:01 UTC
Update Date2016-11-09 01:18:32 UTC
Accession NumberCHEM027812
Identification
Common NamePutranjivain A
ClassSmall Molecule
DescriptionConstituent of Phyllanthus emblica (emblic). Putranjivain A is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3',4',10,11,12,15,16,17,31,32,35,36,41-Tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC46H36O31
Average Molecular Mass1084.759 g/mol
Monoisotopic Mass1084.124 g/mol
CAS Registry Number131959-62-1
IUPAC Name3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate
Traditional Name3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate
SMILESOC1COC2(OC3(O)CC45C2OC2(O)C4C4=C(OC32O)C(O)=C(O)C=C4C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC5=O)C1O
InChI IdentifierInChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2
InChI KeyKCGMOSICDALEEK-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
  • Pentacarboxylic acid or derivatives
  • Macrolide
  • Galloyl ester
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid alkyl ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzenetriol
  • Benzoic acid or derivatives
  • Furopyran
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Oxepane
  • Ketal
  • 1,4-dioxepane
  • Dioxepane
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Cyclic alcohol
  • Furan
  • Lactone
  • Hemiacetal
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility101 g/LALOGPS
logP1.07ALOGPS
logP0.83ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)7.4ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area501.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity233.17 m³·mol⁻¹ChemAxon
Polarizability95.05 ųChemAxon
Number of Rings12ChemAxon
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, Positivesplash10-0uk9-2901100201-26e39837f6e4aa0a2703Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000001-ea9b2743f0a81526b63bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0221900000-1159540f7ed1060f4f3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-8900000001-136043663238fda315e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-4900000001-8ab0e543220f1f37611fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-5912000110-a56100497b83aa6f770dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000091-19f564d36b0431a7ed15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9700000024-f6d5404c1da20051cfdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-9400000014-ece6140bf3cfa47cc137Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000002-a108b782264a2728ee4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ea-9100000034-9aad347b5ce639ff17abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-9200000004-8c152ea8bcd0b08c44c0Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0033638
FooDB IDFDB011737
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 ID74029796
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.