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Showing NP-Card for Trachycladindole M (NP0331209)

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Record Information
Version2.0
Created at2022-12-13 18:03:48 UTC
Updated at2024-09-03 04:14:54 UTC
NP-MRD IDNP0331209
Natural Product DOIhttps://doi.org/10.57994/0081
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrachycladindole M
Description6-Hydroxy-3-(2-imino-3-methylimidazolidin-4-yl)-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 6-hydroxy-3-(2-imino-3-methylimidazolidin-4-yl)-1H-indole-2-carboxylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331209 (Trachycladindole M)


  Mrv1652312132219032D          

 20 22  0  0  0  0            999 V2000
   -0.5683   -3.7149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
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3D MOL for NP0331209 (Trachycladindole M)

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3D SDF for NP0331209 (Trachycladindole M)

  Mrv1652312132219032D          

 20 22  0  0  0  0            999 V2000
   -0.5683   -3.7149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <DATABASE_ID>
NP0331209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(CNC1=[NH2+])C1=C(NC2=CC(O)=CC=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N4O3/c1-17-9(5-15-13(17)14)10-7-3-2-6(18)4-8(7)16-11(10)12(19)20/h2-4,9,16,18H,5H2,1H3,(H2,14,15)(H,19,20)

> <INCHI_KEY>
KIUHIDRRPIKCNY-UHFFFAOYSA-N

> <FORMULA>
C13H14N4O3

> <MOLECULAR_WEIGHT>
274.28

> <EXACT_MASS>
274.106590327

$$$$

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3D-SDF for NP0331209 (Trachycladindole M)
Download
PDB for NP0331209 (Trachycladindole M)
HEADER    PROTEIN                                 13-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-22         0                                  
HETATM    1  N   UNK     0      -1.061  -6.934   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.185  -4.489   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.650  -6.505   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.061  -3.584   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8   19                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13    7                                                  
CONECT   20    3                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0331209 (Trachycladindole M)
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SMILES for NP0331209 (Trachycladindole M)
CN1C(CNC1=[NH2+])C1=C(NC2=CC(O)=CC=C12)C([O-])=O
Download
INCHI for NP0331209 (Trachycladindole M)
InChI=1S/C13H14N4O3/c1-17-9(5-15-13(17)14)10-7-3-2-6(18)4-8(7)16-11(10)12(19)20/h2-4,9,16,18H,5H2,1H3,(H2,14,15)(H,19,20)
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View in JSmol
Synonyms
ValueSource
6-Hydroxy-3-(2-imino-3-methylimidazolidin-4-yl)-1H-indole-2-carboxylateGenerator
Chemical FormulaC13H14N4O3
Average Mass274.2800 Da
Monoisotopic Mass274.10659 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN1C(CNC1=[NH2+])C1=C(NC2=CC(O)=CC=C12)C([O-])=O
InChI Identifier
InChI=1S/C13H14N4O3/c1-17-9(5-15-13(17)14)10-7-3-2-6(18)4-8(7)16-11(10)12(19)20/h2-4,9,16,18H,5H2,1H3,(H2,14,15)(H,19,20)
InChI KeyKIUHIDRRPIKCNY-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-13View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-13View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolecarboxylic acids and derivatives  
Direct ParentIndolecarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
    • 

  • Hydroxyindole
    • 

  • 3-alkylindole
    • 

  • Indole
    • 

  • Pyrrole-2-carboxylic acid or derivatives
    • 

  • Pyrrole-2-carboxylic acid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Imidazolidine
    • 

  • Guanidine
    • 

  • Carboxylic acid salt
    • 

  • Azacycle
    • 

  • Carboximidamide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID101935281  
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