Np mrd loader

Record Information
Version2.0
Created at2022-12-22 12:30:59 UTC
Updated at2024-09-03 04:15:17 UTC
NP-MRD IDNP0331307
Natural Product DOIhttps://doi.org/10.57994/0216
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7E,12Z,20Z,18S)-Variabilin
DescriptionCHEMBL1093581 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (7E,12Z,20Z,18S)-Variabilin was first documented in 2018 (PMID: 28888966). Based on a literature review very few articles have been published on CHEMBL1093581.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H34O4
Average Mass398.5430 Da
Monoisotopic Mass398.24571 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC\C(C)=C/CC\C(C)=C\CCC1=COC=C1)\C=C1/OC(=O)C(C)=C1O
InChI Identifier
InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8-,19-11+,23-16-/t20-/m0/s1
InChI KeyHPVSJNGZYYDDMU-WKJFFDJSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. (CMB-01018)
      Not Available
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
  • 2-furanone
  • Dihydrofuran
  • Enol ester
  • Furan
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 ID24668724
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54722218
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available