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Record Information
Version1.0
Created at2021-06-19 18:25:35 UTC
Updated at2021-06-29 23:52:12 UTC
NP-MRD IDNP0026577
Secondary Accession NumbersNone
Natural Product Identification
Common NameCucumerin B
Provided ByJEOL DatabaseJEOL Logo
Description Cucumerin B is found in Cucumis sativus. It was first documented in 2003 (McNally, D. J., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H28O11
Average Mass552.5320 Da
Monoisotopic Mass552.16316 Da
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C(=C(O[H])C(=C2O1)[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23-,26+,27-,29+/m1/s1
InChI KeyAEQPLRPDNSGKQU-IBUOUAFVSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Cucumis sativus L.
    • McNally, D. J., et al, J. Nat. Prod. 66, 1280 (2003)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.05ALOGPS
logP2.02ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area197.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity142.3 m³·mol⁻¹ChemAxon
Polarizability56.43 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External Links
External LinksNot Available
References
General References
  1. McNally, D. J., et al. (2003). McNally, D. J., et al, J. Nat. Prod. 66, 1280 (2003). J. Nat. Prod..