Np mrd loader

Showing NP-Card for Plantacyanin (NP0333992)

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Record Information
Version2.0
Created at2024-09-09 21:34:56 UTC
Updated at2024-09-09 21:34:57 UTC
NP-MRD IDNP0333992
Secondary Accession NumbersNone
Natural Product Identification
Common NamePlantacyanin
DescriptionIsolated from cucumber. Plantacyanin is found in green vegetables.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333992 (Plantacyanin)


  Mrv1533007141517472D          

 38 45  0  0  0  0            999 V2000
    3.7054   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -5.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -6.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  1  0  0  0  0
 29  9  2  0  0  0  0
 30 10  2  0  0  0  0
 30 29  1  0  0  0  0
 31 11  2  0  0  0  0
 32 12  2  0  0  0  0
 32 31  1  0  0  0  0
 33 13  2  0  0  0  0
 33 29  1  0  0  0  0
 34 14  2  0  0  0  0
 34 30  1  0  0  0  0
 35 15  2  0  0  0  0
 35 31  1  0  0  0  0
 36 16  2  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 28  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
M  END
Download

3D MOL for NP0333992 (Plantacyanin)

Download
3D SDF for NP0333992 (Plantacyanin)

  Mrv1533007141517472D          

 38 45  0  0  0  0            999 V2000
    3.7054   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -5.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -6.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  1  0  0  0  0
 29  9  2  0  0  0  0
 30 10  2  0  0  0  0
 30 29  1  0  0  0  0
 31 11  2  0  0  0  0
 32 12  2  0  0  0  0
 32 31  1  0  0  0  0
 33 13  2  0  0  0  0
 33 29  1  0  0  0  0
 34 14  2  0  0  0  0
 34 30  1  0  0  0  0
 35 15  2  0  0  0  0
 35 31  1  0  0  0  0
 36 16  2  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 28  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H

> <INCHI_KEY>
VFUDMQLBKNMONU-UHFFFAOYSA-N

> <FORMULA>
C36H24N2

> <MOLECULAR_WEIGHT>
484.602

> <EXACT_MASS>
484.193948781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82301732549679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{4-[4-(9H-carbazol-9-yl)phenyl]phenyl}-9H-carbazole

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
9.619019953333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
9.86

> <JCHEM_REFRACTIVITY>
176.00980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{4-[4-(carbazol-9-yl)phenyl]phenyl}carbazole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0333992 (Plantacyanin)
Download
PDB for NP0333992 (Plantacyanin)
HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       6.917 -15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.303 -15.254   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393 -13.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.173 -13.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.410 -15.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.810 -15.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.362 -12.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858 -12.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.276  -8.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.944  -8.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.944  -5.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.276  -5.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.276  -9.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.944  -9.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.944  -3.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.276  -3.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.610  -7.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.610  -5.900   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.610 -10.520   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.610  -2.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.380 -14.429   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.840 -14.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.856 -12.965   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.364 -12.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.610 -12.060   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
CONECT    1    5    9                                                       
CONECT    2    6   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    1   29                                                       
CONECT   10    2   30                                                       
CONECT   11    3   31                                                       
CONECT   12    4   32                                                       
CONECT   13    5   33                                                       
CONECT   14    6   34                                                       
CONECT   15    7   35                                                       
CONECT   16    8   36                                                       
CONECT   17   21   25                                                       
CONECT   18   22   25                                                       
CONECT   19   23   26                                                       
CONECT   20   24   26                                                       
CONECT   21   17   27                                                       
CONECT   22   18   27                                                       
CONECT   23   19   28                                                       
CONECT   24   20   28                                                       
CONECT   25   17   18   26                                                  
CONECT   26   19   20   25                                                  
CONECT   27   21   22   37                                                  
CONECT   28   23   24   38                                                  
CONECT   29    9   30   33                                                  
CONECT   30   10   29   34                                                  
CONECT   31   11   32   35                                                  
CONECT   32   12   31   36                                                  
CONECT   33   13   29   37                                                  
CONECT   34   14   30   37                                                  
CONECT   35   15   31   38                                                  
CONECT   36   16   32   38                                                  
CONECT   37   27   33   34                                                  
CONECT   38   28   35   36                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

Download
3D PDB for NP0333992 (Plantacyanin)
Download
SMILES for NP0333992 (Plantacyanin)
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
Download
INCHI for NP0333992 (Plantacyanin)
InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC36H24N2
Average Mass484.6020 Da
Monoisotopic Mass484.19395 Da
IUPAC Name9-{4-[4-(9H-carbazol-9-yl)phenyl]phenyl}-9H-carbazole
Traditional Name9-{4-[4-(carbazol-9-yl)phenyl]phenyl}carbazole
CAS Registry NumberNot Available
SMILES
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
InChI Identifier
InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H
InChI KeyVFUDMQLBKNMONU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassCarbazoles  
Direct ParentCarbazoles  
Alternative Parents
Substituents
  • Carbazole
    • 

  • Biphenyl
    • 

  • 1-phenylpyrrole
    • 

  • Indole
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP8.35ALOGPS
logP9.62ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity176.01 m³·mol⁻¹ChemAxon
Polarizability57.82 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016269  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11248716  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available