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Record Information
Version2.0
Created at2023-11-29 04:22:53 UTC
Updated at2024-09-03 04:18:11 UTC
NP-MRD IDNP0332154
Natural Product DOIhttps://doi.org/10.57994/1311
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomomedicarpinol A (3)
DescriptionHomomedicarpinol A (3) belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on Homomedicarpinol A (3).
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 EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
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
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