Np mrd loader

Record Information
Version2.0
Created at2024-11-07 16:00:38 UTC
Updated at2024-11-09 00:02:53 UTC
NP-MRD IDNP0341949
Natural Product DOIhttps://doi.org/10.57994/3439
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremoxylarin J
Description Eremoxylarin J was first documented in 2023 (PMID: 36892834). Based on a literature review very few articles have been published on Eremoxylarin J.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H36O6
Average Mass456.5790 Da
Monoisotopic Mass456.25119 Da
IUPAC Name(1R,4S,7R,8aS)-4-[(2E,4E)-dodeca-2,4-dienoyloxy]-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
Traditional Name(1R,4S,7R,8aS)-4-[(2E,4E)-dodeca-2,4-dienoyloxy]-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\C=C\C(=O)O[C@H]1CC[C@@H](C(O)=O)[C@]2(C)C[C@H](C(=C)C=O)C(=O)C=C12
InChI Identifier
InChI=1S/C27H36O6/c1-4-5-6-7-8-9-10-11-12-13-25(30)33-24-15-14-21(26(31)32)27(3)17-20(19(2)18-28)23(29)16-22(24)27/h10-13,16,18,20-21,24H,2,4-9,14-15,17H2,1,3H3,(H,31,32)/b11-10+,13-12+/t20-,21+,24+,27+/m1/s1
InChI KeyFATXZZWTISQHIU-ORPGPDFCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C6D6, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C6D6, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C6D6, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)solenn.ferron@univ-rennes.frUniversité de RennesAlice Miral2024-11-07View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500, C3D6O, simulated)solenn.ferron@univ-rennes.frUniversité de RennesSolenn2024-11-07View Spectrum
Species
Species of Origin
Species NameSourceReference
Hypoxylon
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP5.71ChemAxon
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area97.74 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity129.49 m³·mol⁻¹ChemAxon
Polarizability51.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
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. Miral A, Ferron S, Rouaud I, Slyambayev D, Bousarghin L, Camuzet C, Belouzard S, Seron K, Le Pogam P, Tranchimand S, Tomasi S: Eremoxylarins D-J, Antibacterial Eremophilane Sesquiterpenes Discovered from an Endolichenic Strain of Xylaria hypoxylon. J Nat Prod. 2023 Apr 28;86(4):730-738. doi: 10.1021/acs.jnatprod.2c00881. Epub 2023 Mar 9. [PubMed:36892834 ]