Np mrd loader

Record Information
Version2.0
Created at2024-01-30 08:18:11 UTC
Updated at2024-09-03 04:19:17 UTC
NP-MRD IDNP0332455
Natural Product DOIhttps://doi.org/10.57994/1698
Secondary Accession NumbersNone
Natural Product Identification
Common NameOudemansin Y
Description Based on a literature review very few articles have been published on Oudemansin Y.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H30O5
Average Mass374.4770 Da
Monoisotopic Mass374.20932 Da
IUPAC Namemethyl (2E,3S,4S,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}hex-5-enoate
Traditional Namemethyl (2E,3S,4S,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}hex-5-enoate
CAS Registry NumberNot Available
SMILES
CO\C=C(/[C@H](C)[C@@H](OC)\C=C\C1=CC=C(OCC=C(C)C)C=C1)C(=O)OC
InChI Identifier
InChI=1S/C22H30O5/c1-16(2)13-14-27-19-10-7-18(8-11-19)9-12-21(25-5)17(3)20(15-24-4)22(23)26-6/h7-13,15,17,21H,14H2,1-6H3/b12-9+,20-15+/t17-,21-/m0/s1
InChI KeyRYOKSXYUMCNPGX-XRQFNBAASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP4.44ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity109.08 m³·mol⁻¹ChemAxon
Polarizability43.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available