Show more...
Record Information
Version2.0
Created at2022-09-07 06:40:36 UTC
Updated at2022-09-07 06:40:36 UTC
NP-MRD IDNP0245553
Secondary Accession NumbersNone
Natural Product Identification
Common Name[6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Description[6-(3-{2-[6-(Acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Mycena rosella. Based on a literature review very few articles have been published on [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
Structure
Thumb
Synonyms
ValueSource
[6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC32H39N3O18
Average Mass753.6670 Da
Monoisotopic Mass753.22286 Da
IUPAC Name[6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1OC(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(C(=O)C=C3N=C(O)C4=CCCC(OC(C)=O)N4C3=O)=C2N)C(O)C(O)C1O
InChI Identifier
InChI=1S/C32H39N3O18/c1-11(37)48-10-20-24(41)26(43)28(45)32(53-20)51-18-7-13(50-31-27(44)25(42)23(40)19(9-36)52-31)6-14(22(18)33)17(39)8-15-30(47)35-16(29(46)34-15)4-3-5-21(35)49-12(2)38/h4,6-8,19-21,23-28,31-32,36,40-45H,3,5,9-10,33H2,1-2H3,(H,34,46)
InChI KeyPINKFKLAIDRZAC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mycena rosellaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glycosyl compound
  • Phenoxy compound
  • Aniline or substituted anilines
  • Aryl ketone
  • Phenol ether
  • Benzoyl
  • Benzenoid
  • Pyrazine
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Lactam
  • Ketone
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • 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
logP-3.1ChemAxon
pKa (Strongest Acidic)6.67ChemAxon
pKa (Strongest Basic)3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area327.12 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity172.92 m³·mol⁻¹ChemAxon
Polarizability72.77 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound162815499
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]