Record Information
Version2.0
Created at2022-09-08 14:26:29 UTC
Updated at2022-09-08 14:26:29 UTC
NP-MRD IDNP0269108
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5s,6ar,7r,8s,9r,10as)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-5h-furan-3-yl)ethyl]-1h,5h,6h,6ah,8h,9h,10h-naphtho[4,4a-c]furan-9-yl acetate
Description(5S,6aR,7R,8S,9R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (5s,6ar,7r,8s,9r,10as)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-5h-furan-3-yl)ethyl]-1h,5h,6h,6ah,8h,9h,10h-naphtho[4,4a-c]furan-9-yl acetate is found in Salvia melissodora. Based on a literature review very few articles have been published on (5S,6aR,7R,8S,9R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(5S,6AR,7R,8S,9R,10as)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl acetic acidGenerator
Chemical FormulaC22H28O7
Average Mass404.4590 Da
Monoisotopic Mass404.18350 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=C[C@@H](O)C[C@@H]3[C@@]1(C)CCC1=CCOC1=O)OC(C)=O
InChI Identifier
InChI=1S/C22H28O7/c1-12-17(29-13(2)23)10-22-11-28-20(26)16(22)8-15(24)9-18(22)21(12,3)6-4-14-5-7-27-19(14)25/h5,8,12,15,17-18,24H,4,6-7,9-11H2,1-3H3/t12-,15-,17-,18-,21+,22-/m1/s1
InChI KeyJCQWTYDZKUYDRA-ANIUOEKKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Salvia melissodoraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpene lactone
  • Diterpenoid
  • Clerodane diterpenoid
  • Naphthofuran
  • Tricarboxylic acid or derivatives
  • 2-furanone
  • Gamma butyrolactone
  • Dihydrofuran
  • Tetrahydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • 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 ID10263658
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21632610
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]