Np mrd loader

Record Information
Version2.0
Created at2021-01-05 23:32:41 UTC
Updated at2024-09-03 04:15:14 UTC
NP-MRD IDNP0014351
Natural Product DOIhttps://doi.org/10.57994/0195
Secondary Accession NumbersNone
Natural Product Identification
Common NameChaunolidine B
Provided ByNPAtlasNPAtlas Logo
Description Chaunolidine B is found in Tolypocladium sp. CMB-MF028. Based on a literature review very few articles have been published on Chaunolidine B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H27NO6
Average Mass389.4480 Da
Monoisotopic Mass389.18384 Da
IUPAC Name(3E,5S)-3-[(2S,4S,6E)-1,8-dihydroxy-2,4-dimethyloct-6-en-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
Traditional Name(3E,5S)-3-[(2S,4S,6E)-1,8-dihydroxy-2,4-dimethyloct-6-en-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
C[C@@H](CC=CCO)C[C@H](C)C(O)=C1C(=O)N[C@@H]([C@@H](O)C2=CC=C(O)C=C2)C1=O
InChI Identifier
InChI=1S/C21H27NO6/c1-12(5-3-4-10-23)11-13(2)18(25)16-20(27)17(22-21(16)28)19(26)14-6-8-15(24)9-7-14/h3-4,6-9,12-13,17,19,23-26H,5,10-11H2,1-2H3,(H,22,28)/t12-,13-,17-,19-/m0/s1
InChI KeyQFEJULSIWXZMTR-AZINGDEXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tolypocladium sp. CMB-MF028NPAtlas
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
logP1.87ALOGPS
logP1.81ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.79ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.09 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity106.62 m³·mol⁻¹ChemAxon
Polarizability41.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA009925
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 Compound139585843
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1039/c5ob01058f