Np mrd loader

Record Information
Version2.0
Created at2024-05-11 22:26:29 UTC
Updated at2024-09-03 04:21:23 UTC
NP-MRD IDNP0333163
Natural Product DOIhttps://doi.org/10.57994/2468
Secondary Accession NumbersNone
Natural Product Identification
Common NameCannabifolin J
Description Cannabifolin J was first documented in 2022 (PMID: 36129755). Based on a literature review very few articles have been published on Cannabifolin J.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H28O10
Average Mass464.4670 Da
Monoisotopic Mass464.16825 Da
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-hydroxybutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
Traditional Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-hydroxybutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC(O)CCC1=CC(O)=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1
InChI Identifier
InChI=1S/C23H28O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,12,18-21,23-29H,2-3,11H2,1H3/t12?,18-,19-,20+,21-,23-/m1/s1
InChI KeyNOZKKOXZFAJAIW-PAKWPHFASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)huohuixia1989@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)huohuixia1989@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)huohuixia1989@163.comNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)huohuixia1989@163.comNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
negundo var. cannabifolia
      Not 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
logP1.67ChemAxon
pKa (Strongest Acidic)8.48ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity114.56 m³·mol⁻¹ChemAxon
Polarizability47.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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