Np mrd loader

Record Information
Version2.0
Created at2024-05-03 08:34:31 UTC
Updated at2024-09-03 04:20:56 UTC
NP-MRD IDNP0333012
Natural Product DOIhttps://doi.org/10.57994/2305
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhascolosomine D
Description Phascolosomine D was first documented in 2024 (PMID: 38430199). Based on a literature review very few articles have been published on Phascolosomine D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H29N4O
Average Mass269.4120 Da
Monoisotopic Mass269.23359 Da
IUPAC Name[amino({4-[(2Z)-2,6-dimethylhept-2-enamido]butyl}amino)methylidene]azanium
Traditional Name[amino({4-[(2Z)-2,6-dimethylhept-2-enamido]butyl}amino)methylidene]azanium
CAS Registry NumberNot Available
SMILES
CC(C)CC\C=C(\C)C(=O)NCCCCNC(N)=[NH2+]
InChI Identifier
InChI=1S/C14H28N4O/c1-11(2)7-6-8-12(3)13(19)17-9-4-5-10-18-14(15)16/h8,11H,4-7,9-10H2,1-3H3,(H,17,19)(H4,15,16,18)/p+1/b12-8-
InChI KeyUUXXJFWXFCCBOT-WQLSENKSSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Granulatum
      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
logP1.8ChemAxon
pKa (Strongest Acidic)16.31ChemAxon
pKa (Strongest Basic)12.15ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area92.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity91.37 m³·mol⁻¹ChemAxon
Polarizability33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available