Np mrd loader

Record Information
Version2.0
Created at2024-03-14 02:46:09 UTC
Updated at2024-09-03 04:19:48 UTC
NP-MRD IDNP0332623
Natural Product DOIhttps://doi.org/10.57994/1883
Secondary Accession NumbersNone
Natural Product Identification
Common NamePepticinnamin O
Description Pepticinnamin O was first documented in 2024 (PMID: 38591246).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC44H48ClN3O8
Average Mass782.3300 Da
Monoisotopic Mass781.31299 Da
IUPAC Name(2S)-2-[(2S)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-2-[(2R)-3-(4-hydroxyphenyl)-N-methyl-2-[(2E)-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamido]propanamido]-N-methylpropanamido]-3-phenylpropanoic acid
Traditional Name(2S)-2-[(2S)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-2-[(2R)-3-(4-hydroxyphenyl)-N-methyl-2-[(2E)-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamido]propanamido]-N-methylpropanamido]-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CCC\C=C/C1=CC=CC=C1\C=C\C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CC1=CC=C(OC)C(O)=C1Cl)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C44H48ClN3O8/c1-5-6-8-15-31-16-11-12-17-32(31)21-25-39(50)46-35(26-30-18-22-34(49)23-19-30)42(52)47(2)36(28-33-20-24-38(56-4)41(51)40(33)45)43(53)48(3)37(44(54)55)27-29-13-9-7-10-14-29/h7-25,35-37,49,51H,5-6,26-28H2,1-4H3,(H,46,50)(H,54,55)/b15-8-,25-21+/t35-,36+,37+/m1/s1
InChI KeyWAWYTCIROHEDRB-JWWZOPMOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-21View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
mirabilis P8-A2
      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
logP7.79ChemAxon
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-0.67ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area156.71 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity218.39 m³·mol⁻¹ChemAxon
Polarizability82.83 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available