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Record Information
Version2.0
Created at2022-09-04 05:00:24 UTC
Updated at2022-09-04 05:00:24 UTC
NP-MRD IDNP0188644
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate
Description(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate is found in Diaporthe amygdali. It was first documented in 2022 (PMID: 36057864). Based on a literature review a significant number of articles have been published on (2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate (PMID: 36057863) (PMID: 36057862) (PMID: 36057861) (PMID: 36057860).
Structure
Thumb
Synonyms
ValueSource
(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(Acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0,]tetradeca-1,6-dien-6-yl]propyl acetic acidGenerator
Chemical FormulaC38H58O13
Average Mass722.8690 Da
Monoisotopic Mass722.38774 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O
InChI Identifier
InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1
InChI KeyCVFZKEUWSYMHJD-GNTKXLQWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fusicoccum amygdaliLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpenoid
  • Fusicoccane diterpenoid
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Monosaccharide
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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 Properties
PropertyValueSource
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 Compound163190868
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]