Np mrd loader

Record Information
Version2.0
Created at2024-09-11 01:48:34 UTC
Updated at2024-09-11 01:48:35 UTC
NP-MRD IDNP0335482
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Acetoxy-6-hydroxylimonin
Description Based on a literature review very few articles have been published on 7-Acetoxy-6-hydroxylimonin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H34O10
Average Mass530.5700 Da
Monoisotopic Mass530.21520 Da
IUPAC Name19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate
Traditional Name19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1
InChI Identifier
InChI=1/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3
InChI KeyLFAMVZIOUNWBKU-UHFFFAOYNA-N
Experimental Spectra
Not Available
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
logP1.3ChemAxon
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area134.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity125.96 m³·mol⁻¹ChemAxon
Polarizability53.01 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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