NP-MRD: Showing NP-Card for Iberin-N-acetyl-cysteine (NP0334522)

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Record Information

Version

2.0

Created at

2024-09-10 00:02:08 UTC

Updated at

2024-09-10 00:02:08 UTC

NP-MRD ID

NP0334522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iberin-N-acetyl-cysteine

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252302342D          

 19 18  0  0  0  0            999 V2000
   -8.1908    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(O)=N\C(CS\C(S)=N\CCCS(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)

> <INCHI_KEY>
RBVJIAJZFANPKT-UHFFFAOYNA-N

> <FORMULA>
C10H18N2O4S3

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.04287059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.134116529818726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_LOGP>
-1.3361402576951487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.708388412311514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37428915033789

> <JCHEM_PKA_STRONGEST_BASIC>
4.426644345652329

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
81.47300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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     -15.289   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.619  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.288  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.956  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.622  -4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.621  -1.897   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -7.287  -2.667   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0     -13.956  -1.897   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0     -12.622   0.413   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -11.288  -4.977   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -13.956  -4.977   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.953  -4.207   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -8.621  -0.357   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0      -9.955  -2.667   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      -1.953  -2.667   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3    4    5                                                       
CONECT    4    3   11                                                       
CONECT    5    3   19                                                       
CONECT    6    8   18                                                       
CONECT    7    1   12   13                                                  
CONECT    8    6    9   12                                                  
CONECT    9    8   14   15                                                  
CONECT   10   11   17   18                                                  
CONECT   11    4   10                                                       
CONECT   12    7    8                                                       
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16   19                                                            
CONECT   17   10                                                            
CONECT   18    6   10                                                       
CONECT   19    2    5   16                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈N₂O₄S₃

Average Mass

326.4400 Da

Monoisotopic Mass

326.04287 Da

IUPAC Name

2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

Traditional Name

2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

C\C(O)=N\C(CS\C(S)=N\CCCS(C)=O)C(O)=O

InChI Identifier

InChI=1/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)

InChI Key

RBVJIAJZFANPKT-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Fatty acid
Acetamide
Dithiocarbamic acid ester
Sulfoxide
Secondary carboxylic acid amide
Carboxamide group
Sulfenyl compound
Sulfinyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.47 m³·mol⁻¹	ChemAxon
Polarizability	33.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Iberin-N-acetyl-cysteine (NP0334522)

MOL for NP0334522 (Iberin-N-acetyl-cysteine)

3D MOL for NP0334522 (Iberin-N-acetyl-cysteine)

3D SDF for NP0334522 (Iberin-N-acetyl-cysteine)

3D-SDF for NP0334522 (Iberin-N-acetyl-cysteine)

PDB for NP0334522 (Iberin-N-acetyl-cysteine)

3D PDB for NP0334522 (Iberin-N-acetyl-cysteine)

SMILES for NP0334522 (Iberin-N-acetyl-cysteine)

INCHI for NP0334522 (Iberin-N-acetyl-cysteine)

Structure for NP0334522 (Iberin-N-acetyl-cysteine)

3D Structure for NP0334522 (Iberin-N-acetyl-cysteine)