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Record Information
Version2.0
Created at2022-09-04 17:13:45 UTC
Updated at2022-09-04 17:13:45 UTC
NP-MRD IDNP0198735
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate
Description2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl]propan-2-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate is found in Actaea racemosa. Based on a literature review very few articles have been published on 2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl]propan-2-yl acetate.
Structure
Thumb
Synonyms
ValueSource
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-3,8,8,17,19-pentamethyl-9-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0,.0,.0,.0,.0,]tetracosan-22-yl]propan-2-yl acetic acidGenerator
Chemical FormulaC37H58O10
Average Mass662.8610 Da
Monoisotopic Mass662.40300 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
Not Available
InChI KeyNNFJPOSVDKIWPO-LPGFIOIISA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actaea racemosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
  • Cycloartanol-skeleton
  • 9b,19-cyclo-lanostane-skeleton
  • Triterpenoid
  • Cycloartane-skeleton
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxepane
  • Oxane
  • Monosaccharide
  • Meta-dioxolane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 PropertiesNot Available
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 Compound162903020
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]