Np mrd loader

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Record Information
Version1.0
Created at2023-11-29 04:22:53 UTC
Updated at2023-11-29 04:23:29 UTC
NP-MRD IDNP0332154
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomomedicarpinol A (3)
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H16O4
Average Mass284.3110 Da
Monoisotopic Mass284.10486 Da
IUPAC Name(5aR,11aS)-3-methoxy-5a,11,11a,12-tetrahydro-5,10-dioxatetraphen-8-ol
Traditional Name(5aR,11aS)-3-methoxy-5a,11,11a,12-tetrahydro-5,10-dioxatetraphen-8-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=CC(OC)=CC=C1C2
InChI Identifier
InChI=1S/C17H16O4/c1-19-13-4-2-10-6-11-9-20-16-7-12(18)3-5-14(16)17(11)21-15(10)8-13/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-,17+/m0/s1
InChI KeyDOAHERMWRRICBQ-APPDUMDISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
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
logP2.95ChemAxon
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.66 m³·mol⁻¹ChemAxon
Polarizability30.56 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available