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Showing NP-Card for indole-3-acetyl-tyrosine (NP0339913)

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Record Information
Version2.0
Created at2024-09-12 00:11:11 UTC
Updated at2024-09-12 00:11:12 UTC
NP-MRD IDNP0339913
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-tyrosine
Description Based on a literature review very few articles have been published on indole-3-acetyl-tyrosine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339913 (indole-3-acetyl-tyrosine)


  Mrv2104 05272302432D          

 25 27  0  0  0  0            999 V2000
   -2.8882   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -2.0305    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 11 25  2  0  0  0  0
M  CHG  1  15  -1
M  END
Download

3D MOL for NP0339913 (indole-3-acetyl-tyrosine)

Download
3D SDF for NP0339913 (indole-3-acetyl-tyrosine)

  Mrv2104 05272302432D          

 25 27  0  0  0  0            999 V2000
   -2.8882   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -2.0305    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 11 25  2  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
NP0339913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CC(NC(=O)CC2=CNC3=C2C=CC=C3)C([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1

> <INCHI_KEY>
HLBLLQMXYYYBLN-UHFFFAOYNA-M

> <FORMULA>
C19H17N2O4

> <MOLECULAR_WEIGHT>
337.356

> <EXACT_MASS>
337.119380615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31536812115404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)acetamido]propanoate

> <JCHEM_LOGP>
2.5259981469999992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504638341096902

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8631028148736664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794394980443287

> <JCHEM_POLAR_SURFACE_AREA>
105.25

> <JCHEM_REFRACTIVITY>
103.1865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)acetamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339913 (indole-3-acetyl-tyrosine)
Download
PDB for NP0339913 (indole-3-acetyl-tyrosine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.391  -0.854   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.422  -1.998   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.652  -3.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.145  -3.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.115  -4.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.591  -5.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.097  -5.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.128  -4.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.984  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.651  -0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.317  -1.480   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.017  -0.710   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.350  -1.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.350  -3.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.684  -3.790   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       0.017  -3.790   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.684  -0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.018  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.351  -0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.685  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.685  -3.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.019  -3.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.351  -3.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.018  -3.020   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.317  -3.020   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    4    1   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   11                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Download
3D PDB for NP0339913 (indole-3-acetyl-tyrosine)
Download
SMILES for NP0339913 (indole-3-acetyl-tyrosine)
OC1=CC=C(CC(NC(=O)CC2=CNC3=C2C=CC=C3)C([O-])=O)C=C1
Download
INCHI for NP0339913 (indole-3-acetyl-tyrosine)
InChI=1/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H17N2O4
Average Mass337.3560 Da
Monoisotopic Mass337.11938 Da
IUPAC Name3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)acetamido]propanoate
Traditional Name3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)acetamido]propanoate
CAS Registry NumberNot Available
SMILES
OC1=CC=C(CC(NC(=O)CC2=CNC3=C2C=CC=C3)C([O-])=O)C=C1
InChI Identifier
InChI=1/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1
InChI KeyHLBLLQMXYYYBLN-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP2.53ChemAxon
pKa (Strongest Acidic)3.86ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.25 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.19 m³·mol⁻¹ChemAxon
Polarizability34.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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