Np mrd loader

Record Information
Version2.0
Created at2024-07-05 05:20:57 UTC
Updated at2025-12-20 07:41:06 UTC
NP-MRD IDNP0333556
Natural Product DOIhttps://doi.org/10.57994/3025
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalarine E
DescriptionTalarine E belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Talarine E.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H31ClO7
Average Mass478.9700 Da
Monoisotopic Mass478.17583 Da
IUPAC Name(1S,6R,14R,17S,19R,22R)-11-chloro-10,17-dihydroxy-6,14,22-trimethyl-19-(propan-2-yl)-7,13,18,23-tetraoxahexacyclo[17.3.1.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,22}]tricosa-3(12),4(9),10-trien-8-one
Traditional Name(1S,6R,14R,17S,19R,22R)-11-chloro-10,17-dihydroxy-19-isopropyl-6,14,22-trimethyl-7,13,18,23-tetraoxahexacyclo[17.3.1.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,22}]tricosa-3(12),4(9),10-trien-8-one
CAS Registry NumberNot Available
SMILES
CC(C)[C@]12CC[C@@]3(C)[C@](O)(CC[C@@]4(C)OC5=C(C[C@]34O1)C1=C(C(=O)O[C@H](C)C1)C(O)=C5Cl)O2
InChI Identifier
InChI=1S/C25H31ClO7/c1-12(2)23-8-6-21(4)24(32-23)11-15-14-10-13(3)30-20(28)16(14)18(27)17(26)19(15)31-22(24,5)7-9-25(21,29)33-23/h12-13,27,29H,6-11H2,1-5H3/t13-,21-,22-,23-,24+,25+/m1/s1
InChI KeyXNJCLRDLXMKZRA-WPWFMLIPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Talaromyces Talaromyces pinophilus
      Not Available
Chemical Taxonomy
DescriptionThis compound 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
  • Diterpenoid
  • Diterpene lactone
  • Xanthene
  • Dibenzopyran
  • 2-benzopyran
  • 1-benzopyran
  • Isochromane
  • Benzopyran
  • Chromane
  • Ketal
  • Fatty acid ester
  • Dihydropyranone
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Hemiketal
  • Meta-dioxane
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Chloroalkene
  • Haloalkene
  • Organoheterocyclic compound
  • Vinyl halide
  • Vinyl chloride
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP5.64ChemAxon
pKa (Strongest Acidic)8.47ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity120.39 m³·mol⁻¹ChemAxon
Polarizability49.41 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.4c00539
  2. PMID: 39126395