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Showing NP-Card for Meridianin E (NP0068545)

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Record Information
Version2.0
Created at2022-04-28 13:48:50 UTC
Updated at2022-04-28 13:48:50 UTC
NP-MRD IDNP0068545
Secondary Accession NumbersNone
Natural Product Identification
Common NameMeridianin E
DescriptionMeridianin E belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Meridianin E is found in Aplidium meridianum. Meridianin E is a strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0068545 (Meridianin E)


  Mrv1533004191514462D          

 18 20  0  0  0  0            999 V2000
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   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
    1.4358   -2.7631    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
    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
    2.6378    0.9521    0.0000 Br  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
    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
    2.6378   -2.3479    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  8 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
Download

3D MOL for NP0068545 (Meridianin E)

     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.6010   -1.8593    1.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.6126    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.4040    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.5553   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.7139   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    0.6634   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.8773   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    2.0564   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    1.8988   -1.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.6635   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    0.0277   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    0.9546   -1.2683 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.2626   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.8994    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.2477    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.9451    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.0434   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.4413    0.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -2.0615    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -2.5397    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    2.3496   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    2.6517   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.9790   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.6267   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -1.7929   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -2.9145    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -2.8886    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 18  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18  2  1  0
 17  7  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
M  END
Download

3D SDF for NP0068545 (Meridianin E)


  Mrv1533004191514462D          

 18 20  0  0  0  0            999 V2000
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   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
    1.4358   -2.7631    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
    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
    2.6378    0.9521    0.0000 Br  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
    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
    2.6378   -2.3479    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  8 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC=CC(=N1)C1=CNC2=C(Br)C=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9BrN4O/c13-7-1-2-9(18)10-6(5-16-11(7)10)8-3-4-15-12(14)17-8/h1-5,16,18H,(H2,14,15,17)

> <INCHI_KEY>
USBKPWRTJAXTBS-UHFFFAOYSA-N

> <FORMULA>
C12H9BrN4O

> <MOLECULAR_WEIGHT>
305.135

> <EXACT_MASS>
303.995974

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58783200638181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminopyrimidin-4-yl)-7-bromo-1H-indol-4-ol

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.496620508333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.500355043559644

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.124021113394928

> <JCHEM_PKA_STRONGEST_BASIC>
3.6544274624191275

> <JCHEM_POLAR_SURFACE_AREA>
87.82000000000001

> <JCHEM_REFRACTIVITY>
72.8231

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-aminopyrimidin-4-yl)-7-bromo-1H-indol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0068545 (Meridianin E)

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PDB for NP0068545 (Meridianin E)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  N   UNK     0       3.235  -7.767   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.698  -6.943   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.680  -5.158   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       4.924   1.777   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0068545 (Meridianin E)
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SMILES for NP0068545 (Meridianin E)
NC1=NC=CC(=N1)C1=CNC2=C(Br)C=CC(O)=C12
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INCHI for NP0068545 (Meridianin E)
InChI=1S/C12H9BrN4O/c13-7-1-2-9(18)10-6(5-16-11(7)10)8-3-4-15-12(14)17-8/h1-5,16,18H,(H2,14,15,17)
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H9BrN4O
Average Mass305.1350 Da
Monoisotopic Mass303.99597 Da
IUPAC Name3-(2-aminopyrimidin-4-yl)-7-bromo-1H-indol-4-ol
Traditional Name3-(2-aminopyrimidin-4-yl)-7-bromo-1H-indol-4-ol
CAS Registry NumberNot Available
SMILES
NC1=NC=CC(=N1)C1=CNC2=C(Br)C=CC(O)=C12
InChI Identifier
InChI=1S/C12H9BrN4O/c13-7-1-2-9(18)10-6(5-16-11(7)10)8-3-4-15-12(14)17-8/h1-5,16,18H,(H2,14,15,17)
InChI KeyUSBKPWRTJAXTBS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aplidium meridianumAnimalia
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassHydroxyindoles  
Direct ParentHydroxyindoles  
Alternative Parents
Substituents
  • Hydroxyindole
    • 

  • Indole
    • 

  • 4-halophenol
    • 

  • 4-bromophenol
    • 

  • Aminopyrimidine
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Pyrimidine
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • 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
logP2.48ALOGPS
logP2.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.12ChemAxon
pKa (Strongest Basic)3.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.82 m³·mol⁻¹ChemAxon
Polarizability26.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound9995236  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available