Guavin C (CHEM032764)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:41:05 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032764
Identification
Common NameGuavin C
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(10R,11R)-3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1,.0,.0,]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetic acidGenerator
(10R,11R)-3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetic acidGenerator
Chemical FormulaC51H38O30
Average Molecular Mass1130.835 g/mol
Monoisotopic Mass1130.145 g/mol
CAS Registry Number105581-31-5
IUPAC Name(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S,19R)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetate
Traditional Name(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S,19R)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetate
SMILES[H][C@@]12C3=C4O[C@]1(O)C(O)(O)C(=O)C1=C2C(=O)O[C@@]([H])([C@]1([H])C1=C(O)C=C(O)C2=C1O[C@]([H])(C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)C2)[C@@]([H])(OC(=O)C3=CC(O)=C4O)[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])OC(C)=O
InChI IdentifierInChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(27)81-51(32,74)50(72,73)45(30)67/h2-3,5-8,23-24,29,32,39,41,43-44,53-66,72-74H,4,9H2,1H3/t23-,24+,29?,32-,39+,41+,43-,44-,51-/m0/s1
InChI KeyWHRSRDKZTDJREL-INZYAZSUSA-N
Chemical Taxonomy
ClassificationNot classified
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 Solubility4.95 g/LALOGPS
logP2.7ALOGPS
logP1.89ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.47ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area510.94 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity257.25 m³·mol⁻¹ChemAxon
Polarizability101.35 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, Positivesplash10-03di-7905000114-3b06c71177ac1406fe4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-5611000019-f7be09249184b8eee636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002s-5096000123-721e9bf24a589d27e534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ar9-9401102000-1880f8d89d0992e26095Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9301000000-2df0c89aecbfe2b1db4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-fc935e3d569dee66fa46Spectrum
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