Np mrd loader

Record Information
Version2.0
Created at2022-03-17 21:11:39 UTC
Updated at2022-03-17 21:11:39 UTC
NP-MRD IDNP0049382
Secondary Accession NumbersNone
Natural Product Identification
Common NameIchangin 4-glucoside
DescriptionIchangin 4-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Ichangin 4-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ichangin 4-glucoside has been detected, but not quantified in, citrus and lemons. This could make ichangin 4-glucoside a potential biomarker for the consumption of these foods.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC32H42O14
Average Mass650.6675 Da
Monoisotopic Mass650.25746 Da
IUPAC Name11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione
Traditional Name11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione
CAS Registry Number617-45-8
SMILES
CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C11COC(=O)CC1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C32H42O14/c1-28(2,40)17-9-18(34)30(4)16(5-7-29(3)24(14-6-8-41-12-14)45-26(39)25-32(29,30)46-25)31(17)13-42-20(35)10-19(31)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38,40H,5,7,9-11,13H2,1-4H3
InChI KeyMUZOGCSYWJPGRB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus limonFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative ParentsNot Available
SubstituentsNot Available
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
logP0.52ALOGPS
logP-0.48ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area214.95 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity150.64 m³·mol⁻¹ChemAxon
Polarizability64.42 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039340
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018895
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752610
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References