Camelliatannin F (CHEM034250)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:46:42 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034250
Identification
Common NameCamelliatannin F
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC48H34O26
Average Molecular Mass1026.774 g/mol
Monoisotopic Mass1026.134 g/mol
CAS Registry Number154561-15-6
IUPAC Name(8S,9S,13S,14R,15S,27R)-9-(3,4-dihydroxyphenyl)-15-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
Traditional Name(8S,9S,13S,14R,15S,27R)-9-(3,4-dihydroxyphenyl)-15-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
SMILES[H][C@@]12C3=C(O)C(=O)C11OC4=C(C5=C(C[C@]([H])(O)[C@@]([H])(O5)C5=CC(O)=C(O)C=C5)C(O)=C4)[C@@]1([H])[C@@]([H])(OC2=O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])O
InChI IdentifierInChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2/t21-,22-,29-,30-,38-,40-,41+,42+,48?/m0/s1
InChI KeyQVQMITBCNKWSNM-QWVLCSSLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative Parents
Substituents
  • Complex tannin
  • Catechin
  • 8-prenylated flavan
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavonoid
  • Flavan
  • Tetracarboxylic acid or derivatives
  • Gallic acid or derivatives
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Coumaran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Delta_valerolactone
  • Delta valerolactone
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Enol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility2.64 g/LALOGPS
logP3.09ALOGPS
logP2.09ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.68ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area444.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity239.13 m³·mol⁻¹ChemAxon
Polarizability93.43 ųChemAxon
Number of Rings11ChemAxon
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, Positivesplash10-0a6r-9000000052-1eca0c46d335b4c3daf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-3201000096-70be78a92a75ce29c7d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-2406500139-035dccf7cc8dc6545cd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-005c-9004003006-ec51e9e4c7a4dc70ff62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbd-5903001027-ba5bff12264e9e0d2fefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-1519300023-b9d99471474d321e02d0Spectrum
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