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Showing NP-Card for Iberin-glutathione (NP0334521)

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Record Information
Version2.0
Created at2024-09-10 00:01:53 UTC
Updated at2024-09-10 00:01:53 UTC
NP-MRD IDNP0334521
Secondary Accession NumbersNone
Natural Product Identification
Common NameIberin-glutathione
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334521 (Iberin-glutathione)


  Mrv2104 05252302342D          

 29 28  0  0  0  0            999 V2000
    9.5684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -4.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
Download

3D MOL for NP0334521 (Iberin-glutathione)

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3D SDF for NP0334521 (Iberin-glutathione)

  Mrv2104 05252302342D          

 29 28  0  0  0  0            999 V2000
    9.5684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -4.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)CCC\N=C(/S)SCC(\N=C(/O)CCC(N)C(O)=O)C(\O)=N\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <INCHI_KEY>
VSDUBRGHFZYNJY-UHFFFAOYNA-N

> <FORMULA>
C15H26N4O7S3

> <MOLECULAR_WEIGHT>
470.57

> <EXACT_MASS>
470.096362715

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62865724857486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(Z)-{1-[(Z)-(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_LOGP>
-5.040148983161736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1166761791951267

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8175819267580913

> <JCHEM_PKA_STRONGEST_BASIC>
9.5364044543964

> <JCHEM_POLAR_SURFACE_AREA>
195.23

> <JCHEM_REFRACTIVITY>
113.4422

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(Z)-{1-[(Z)-carboxymethyl-C-hydroxycarbonimidoyl]-2-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334521 (Iberin-glutathione)
Download
PDB for NP0334521 (Iberin-glutathione)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      17.861   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.524  -4.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.858  -3.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.526   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.194   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.525   1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.524  -5.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.192   0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.858  -1.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.857   0.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.858   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -6.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.859   3.437   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.858  -6.573   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      11.193   2.667   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.524   0.357   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.192  -1.183   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.524  -1.183   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.857  -1.183   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.523   1.127   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.858   2.667   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.191  -8.113   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.857  -5.803   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.527   1.127   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       9.859   4.977   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0       8.525   2.667   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0      16.527   2.667   0.000  0.00  0.00           S+0
CONECT    1   29                                                            
CONECT    2    5    6                                                       
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5    2   17                                                       
CONECT    6    2   29                                                       
CONECT    7   12   18                                                       
CONECT    8   10   28                                                       
CONECT    9    3   14   16                                                  
CONECT   10    8   13   19                                                  
CONECT   11    4   19   20                                                  
CONECT   12    7   21   22                                                  
CONECT   13   10   18   23                                                  
CONECT   14    9   24   25                                                  
CONECT   15   17   27   28                                                  
CONECT   16    9                                                            
CONECT   17    5   15                                                       
CONECT   18    7   13                                                       
CONECT   19   10   11                                                       
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   14                                                            
CONECT   26   29                                                            
CONECT   27   15                                                            
CONECT   28    8   15                                                       
CONECT   29    1    6   26                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

Download
3D PDB for NP0334521 (Iberin-glutathione)
Download
SMILES for NP0334521 (Iberin-glutathione)
CS(=O)CCC\N=C(/S)SCC(\N=C(/O)CCC(N)C(O)=O)C(\O)=N\CC(O)=O
Download
INCHI for NP0334521 (Iberin-glutathione)
InChI=1/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25)
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H26N4O7S3
Average Mass470.5700 Da
Monoisotopic Mass470.09636 Da
IUPAC Name2-amino-4-[(Z)-{1-[(Z)-(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl]butanoic acid
Traditional Name2-amino-4-[(Z)-{1-[(Z)-carboxymethyl-C-hydroxycarbonimidoyl]-2-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl]butanoic acid
CAS Registry NumberNot Available
SMILES
CS(=O)CCC\N=C(/S)SCC(\N=C(/O)CCC(N)C(O)=O)C(\O)=N\CC(O)=O
InChI Identifier
InChI=1/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25)
InChI KeyVSDUBRGHFZYNJY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentPeptides  
Alternative Parents
Substituents
  • Alpha peptide
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Alpha-amino acid
    • 

  • Fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Amino acid
    • 

  • Sulfoxide
    • 

  • Hemiacetal
    • 

  • Dithiohemiacetal
    • 

  • Amino acid or derivatives
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Carboxylic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP-5ChemAxon
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area195.23 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity113.44 m³·mol⁻¹ChemAxon
Polarizability47.63 ųChemAxon
Number of Rings0ChemAxon
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 ReferencesNot Available