Np mrd loader

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Record Information
Version1.0
Created at2022-09-22 21:03:15 UTC
Updated at2022-09-22 21:42:52 UTC
NP-MRD IDNP0331085
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyxotritone A
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H22O8
Average Mass414.4100 Da
Monoisotopic Mass414.13147 Da
IUPAC Name(7R,8S)-7,8-dihydroxy-5-[(5-hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)methyl]-3,7-dimethyl-7,8-dihydro-6H-isochromen-6-one
Traditional Name(7R,8S)-7,8-dihydroxy-5-[(5-hydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)methyl]-3,7-dimethyl-8H-isochromen-6-one
CAS Registry NumberNot Available
SMILES
COC1=C2C(=O)OCC2=C(CC2=C3C=C(C)OC=C3[C@H](O)[C@@](C)(O)C2=O)C(O)=C1C
InChI Identifier
InChI=1S/C22H22O8/c1-9-5-11-13(19(24)22(3,27)20(25)15(11)8-29-9)6-12-14-7-30-21(26)16(14)18(28-4)10(2)17(12)23/h5,8,20,23,25,27H,6-7H2,1-4H3/t20-,22-/m0/s1
InChI KeyFCTGKUYLUYPQFE-UNMCSNQZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, simulated)Yux2022-09-22View Spectrum
Species
Species of OriginNot Available
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
logP1.64ALOGPS
logP1.03ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.64ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity109.39 m³·mol⁻¹ChemAxon
Polarizability40.85 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available