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Record Information
Version2.0
Created at2024-07-05 05:01:10 UTC
Updated at2025-12-20 07:41:06 UTC
NP-MRD IDNP0333554
Natural Product DOIhttps://doi.org/10.57994/3023
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalarine C
DescriptionTalarine C 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 C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H34O8
Average Mass486.5610 Da
Monoisotopic Mass486.22537 Da
IUPAC Name(1S,5R,6R,14R,17S,19S,22S)-10-hydroxy-6,14,22-trimethyl-8-oxo-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-5-yl acetate
Traditional Name(1S,5R,6R,14R,17S,19S,22S)-10-hydroxy-19-isopropyl-6,14,22-trimethyl-8-oxo-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-5-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)[C@]12CC[C@@]3(C)[C@H](CC[C@@]4(C)OC5=C(C[C@]34O1)C1=C(C(=O)O[C@H](C)[C@@H]1OC(C)=O)C(O)=C5)O2
InChI Identifier
InChI=1S/C27H34O8/c1-13(2)26-10-9-24(5)19(34-26)7-8-25(6)27(24,35-26)12-16-18(33-25)11-17(29)21-20(16)22(32-15(4)28)14(3)31-23(21)30/h11,13-14,19,22,29H,7-10,12H2,1-6H3/t14-,19+,22+,24+,25-,26+,27+/m1/s1
InChI KeyGVGJEVWMZNUQLE-BUAFFRTESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)zhangjun49@126.comHebei UniversityJun Zhang2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, 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
  • Fatty alcohol ester
  • 2-benzopyran
  • 1-benzopyran
  • Isochromane
  • Benzopyran
  • Chromane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Ketal
  • Fatty acid ester
  • Dihydropyranone
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Dicarboxylic acid or derivatives
  • Meta-dioxane
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
logP4.97ChemAxon
pKa (Strongest Acidic)9.73ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity124.37 m³·mol⁻¹ChemAxon
Polarizability50.61 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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