Bicornin (CHEM028212)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:17:51 UTC
Update Date2016-11-09 01:18:38 UTC
Accession NumberCHEM028212
Identification
Common NameBicornin
ClassSmall Molecule
DescriptionConstituent of Trapa bicornis (horn nut).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,5,6,22,23,29,30-Heptahydroxy-9,19,26-trioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC48H32O30
Average Molecular Mass1088.750 g/mol
Monoisotopic Mass1088.098 g/mol
CAS Registry Number124854-12-2
IUPAC Name4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate
Traditional Name4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate
SMILESOC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3
InChI IdentifierInChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2
InChI KeyDOTJYWQAPHIAIF-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
  • 7,8-dihydroxycoumarin
  • Gallic acid or derivatives
  • Isocoumarin
  • Dihydroxybenzoic acid
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid alkyl ester
  • Diaryl ether
  • Coumarin
  • 2-benzopyran
  • 1-benzopyran
  • Benzopyran
  • Benzoate ester
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • Phenol
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Lactone
  • Ether
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility1.14 g/LALOGPS
logP3.8ALOGPS
logP5.42ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)5.8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area499.94 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity247.79 m³·mol⁻¹ChemAxon
Polarizability94.7 ųChemAxon
Number of Rings9ChemAxon
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, Positivesplash10-0udi-2900104707-954ee7d894d1482b0075Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-3901230205-1bda72b4b24db6e722e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0910001100-25f6f907b931141a0b08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-9300001216-f8577b728db851fdc7a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2903020203-2b2627941dc6c8c7dc19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-f4ca1f7831c224a14725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bi-9100000207-9cbb0b446acb13161137Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uei-6900000102-814cfe33624fe6918c67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lfr-9600010302-d26bb6e30e4c941844d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-7500000009-4ef5fd3c05a06e2ab276Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gdi-5900000004-0b510b8fbafdb6c1b9b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004s-9300000003-8f63f8e6d732233f13b0Spectrum
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 IDHMDB0034097
FooDB IDFDB012360
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBicornin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16170916
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.