Np mrd loader

Record Information
Version2.0
Created at2024-01-30 08:23:44 UTC
Updated at2024-09-03 04:19:17 UTC
NP-MRD IDNP0332458
Natural Product DOIhttps://doi.org/10.57994/1701
Secondary Accession NumbersNone
Natural Product Identification
Common Name10,14-dehydrooudemansin B
Description10,14-Dehydrooudemansin B belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 10,14-dehydrooudemansin B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H21ClO5
Average Mass352.8100 Da
Monoisotopic Mass352.10775 Da
IUPAC Namemethyl (2E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylidenehex-5-enoate
Traditional Namemethyl (2E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylidenehex-5-enoate
CAS Registry NumberNot Available
SMILES
CO\C=C(\C(=O)OC)C(=C)C(OC)\C=C\C1=CC(OC)=C(Cl)C=C1
InChI Identifier
InChI=1/C18H21ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-11,16H,1H2,2-5H3/b9-7+,14-11+
InChI KeyZZXAUHJLPWTCGC-DTCTWCMCNA-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 Kornsakulkarn2024-05-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
xtbgensis TBRC-BCC 18687
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Halobenzene
  • Fatty acid ester
  • Chlorobenzene
  • Alkyl aryl ether
  • Fatty acyl
  • Monocyclic benzene moiety
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.42ChemAxon
pKa (Strongest Acidic)16.66ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity94.47 m³·mol⁻¹ChemAxon
Polarizability36.67 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 References