Np mrd loader

Record Information
Version2.0
Created at2025-08-25 01:45:21 UTC
Updated at2025-10-08 03:35:45 UTC
NP-MRD IDNP0351481
Natural Product DOIhttps://doi.org/10.57994/4528
Secondary Accession NumbersNone
Natural Product Identification
Common NameLuxocinnamycin C_re
Description Based on a literature review very few articles have been published on Luxocinnamycin C_re.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H31N3O7
Average Mass497.5480 Da
Monoisotopic Mass497.21620 Da
IUPAC Name2-(3-hydroxy-2-{3-hydroxy-2-[(2E)-3-(2-methylphenyl)prop-2-enamido]propanamido}butanamido)-3-phenylpropanoic acid
Traditional Name2-(3-hydroxy-2-{3-hydroxy-2-[(2E)-3-(2-methylphenyl)prop-2-enamido]propanamido}butanamido)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(NC(=O)C(CO)NC(=O)\C=C\C1=C(C)C=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1/C26H31N3O7/c1-16-8-6-7-11-19(16)12-13-22(32)27-21(15-30)24(33)29-23(17(2)31)25(34)28-20(26(35)36)14-18-9-4-3-5-10-18/h3-13,17,20-21,23,30-31H,14-15H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,35,36)/b13-12+
InChI KeyPSZHTSKZNWWTAQ-OUKQBFOZNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 15N] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
HSQC NMR[1H, 15N] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)Not AvailableNatural Products Research Institute, College of Pharmacy, Seoul National UniversitySangwook Kang2025-08-25View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces spp NPDC021753, OID7 and TW1S1
      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
logP1.02ChemAxon
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)-0.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.06 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity132.12 m³·mol⁻¹ChemAxon
Polarizability51.21 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