Np mrd loader

Record Information
Version2.0
Created at2022-09-07 14:49:09 UTC
Updated at2024-09-03 04:20:09 UTC
NP-MRD IDNP0251587
Natural Product DOIhttps://doi.org/10.57994/2004
Secondary Accession NumbersNone
Natural Product Identification
Common Namegraveolide
DescriptionGraveolide belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides). graveolide is found in Arnica cordifolia, Bedfordia arborescens, Carpesium faberi, Dittrichia graveolens, Inula caspica, Inula hupehensis, Syncarpha gnaphaloides and Telekia speciosa. Based on a literature review very few articles have been published on graveolide.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H20O3
Average Mass248.3220 Da
Monoisotopic Mass248.14124 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O
InChI Identifier
InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
InChI KeyDCKYPAZZUYXYTC-SCGWIAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
1D NMR1H NMR Spectrum (1D, 601 MHz, CDCl3, experimental)kibrom.gebrehiwot@aau.edu.etAddis Ababa UniversityKibrom Bedane 2024-03-29View Spectrum
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
Arnica cordifoliaLOTUS Database
Bedfordia arborescensLOTUS Database
Carpesium faberiLOTUS Database
Dittrichia graveolensLOTUS Database
Inula caspicaLOTUS Database
Inula confertiflora
      Not Available
Inula hupehensisLOTUS Database
Syncarpha gnaphaloidesLOTUS Database
Telekia speciosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentAmbrosanolides and secoambrosanolides
Alternative Parents
Substituents
  • Ambrosanolide
  • Pseudoguaiane sesquiterpenoid
  • Sesquiterpenoid
  • Gamma butyrolactone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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 IDC00012947
Chemspider ID9218258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11043090
PDB IDNot Available
ChEBI ID69338
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]
  2. DOI: 10.1002/cbdv.202400265
  3. PMID: 38470349