Np mrd loader

Showing NP-Card for Sodium copper chlorophyllin (NP0338462)

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Record Information
Version2.0
Created at2024-09-11 15:35:15 UTC
Updated at2024-09-11 15:35:15 UTC
NP-MRD IDNP0338462
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium copper chlorophyllin
Description It was first documented in 2024 (PMID: 39276882). Based on a literature review a significant number of articles have been published on Sodium copper chlorophyllin (PMID: 39072923) (PMID: 38801122) (PMID: 38642544) (PMID: 38544930).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338462 (Sodium copper chlorophyllin)


  Mrv2104 05262318072D          

 45 48  0  0  0  0            999 V2000
   -2.9027    3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.7752    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.9383    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7057    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1910   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4722    0.0000    0.0000 Cu  0  2  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
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  8  9  2  0  0  0  0
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  7 11  1  0  0  0  0
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 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 40  1  0  0  0  0
  9 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
  4 44  1  0  0  0  0
M  CHG  3  11  -1  21  -1  45   2
M  END
Download

3D MOL for NP0338462 (Sodium copper chlorophyllin)

Download
3D SDF for NP0338462 (Sodium copper chlorophyllin)

  Mrv2104 05262318072D          

 45 48  0  0  0  0            999 V2000
   -2.9027    3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.7752    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.9383    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7057    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.0000    0.0000 Cu  0  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  7 11  1  0  0  0  0
 10 12  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  9 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
  4 44  1  0  0  0  0
M  CHG  3  11  -1  21  -1  45   2
M  END
> <DATABASE_ID>
NP0338462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cu++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C([N-]1)\C(CC(O)=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2

> <INCHI_KEY>
ZDOYGJNADZJRFB-UHFFFAOYNA-L

> <FORMULA>
C34H34CuN4O6

> <MOLECULAR_WEIGHT>
658.214

> <EXACT_MASS>
657.177433

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.71462619464538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) 10-carboxy-14-(2-carboxyethyl)-12-(carboxymethyl)-20-ethenyl-5-ethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,16(22),17,19-decaene-21,23-diide

> <JCHEM_LOGP>
4.183645136372937

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.671915913341736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.048656565661722

> <JCHEM_PKA_STRONGEST_BASIC>
5.4923665975144775

> <JCHEM_POLAR_SURFACE_AREA>
163.46

> <JCHEM_REFRACTIVITY>
167.12270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) 10-carboxy-14-(2-carboxyethyl)-12-(carboxymethyl)-20-ethenyl-5-ethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,16(22),17,19-decaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338462 (Sodium copper chlorophyllin)
Download
PDB for NP0338462 (Sodium copper chlorophyllin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.418   6.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.611   5.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.004   3.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.069   2.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.413   1.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.100   0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.390  -1.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.076  -2.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.046  -3.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.656  -2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.883  -1.447   0.000  0.00  0.00           N-1
HETATM   12  C   UNK     0      -1.305  -3.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.021  -2.873   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.235  -1.420   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.737  -1.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.424   0.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.660   1.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.400   2.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.370   3.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.021   3.254   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.261   1.751   0.000  0.00  0.00           N-1
HETATM   22  C   UNK     0      -1.317   3.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.655   3.231   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.964   1.777   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.025   5.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.589   4.018   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.713   5.534   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.152   4.130   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.999   0.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.566   0.147   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.813   1.677   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.104   0.099   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.448  -2.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.436  -3.559   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.402  -5.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.780  -3.367   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.142  -4.092   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.496  -4.759   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.755  -3.916   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.596  -6.270   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.024  -5.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.631  -3.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.823  -4.210   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.671   2.817   0.000  0.00  0.00           C+0
HETATM   45 Cu   UNK     0      12.081   0.000   0.000  0.00  0.00          Cu+2
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23    5                                                       
CONECT   25   19                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   15   34   36                                                  
CONECT   34   33   13   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    9                                                            
CONECT   42    8   43                                                       
CONECT   43   42                                                            
CONECT   44    4                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

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3D PDB for NP0338462 (Sodium copper chlorophyllin)
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SMILES for NP0338462 (Sodium copper chlorophyllin)
[Cu++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C([N-]1)\C(CC(O)=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O
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INCHI for NP0338462 (Sodium copper chlorophyllin)
InChI=1/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H34CuN4O6
Average Mass658.2140 Da
Monoisotopic Mass657.17743 Da
IUPAC Namecopper(2+) 10-carboxy-14-(2-carboxyethyl)-12-(carboxymethyl)-20-ethenyl-5-ethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,16(22),17,19-decaene-21,23-diide
Traditional Namecopper(2+) 10-carboxy-14-(2-carboxyethyl)-12-(carboxymethyl)-20-ethenyl-5-ethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,16(22),17,19-decaene-21,23-diide
CAS Registry NumberNot Available
SMILES
[Cu++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C([N-]1)\C(CC(O)=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O
InChI Identifier
InChI=1/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2
InChI KeyZDOYGJNADZJRFB-UHFFFAOYNA-L
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
logP4.18ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)5.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area163.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity167.12 m³·mol⁻¹ChemAxon
Polarizability64.71 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 References
  1. Mishra M, Gupta D, Preeti, Deb D: Mitigating CYP3A4-mediated aflatoxin toxicity with algal-derived Sodium Copper Chlorophyllin: Production and In-silico insights. Int J Biol Macromol. 2024 Sep 12;280(Pt 1):135594. doi:  10.1016/j.ijbiomac.2024.135594. [PubMed:39276882  ] 
  2. Shinde VR, Khatun S, Thanekar AM, Bhattacharjee B, Rengan AK: Sodium copper chlorophyllin-loaded chitosan nanoparticle-based photodynamic therapy for B16 melanoma cancer cells. Chem Biol Drug Des. 2024 Aug;104(2):e14594. doi: 10.1111/cbdd.14594. [PubMed:39072923  ] 
  3. Liang J, Ling J, Sun D, Wu G, Ouyang XK, Wang N, Yang G: Dextran-Based Antibacterial Hydrogel Dressings for Accelerating Infected Wound Healing by Reducing Inflammation Levels. Adv Healthc Mater. 2024 Sep;13(22):e2400494. doi: 10.1002/adhm.202400494. Epub  2024 Jun 3. [PubMed:38801122  ] 
  4. Jin X, Zheng M: Orange carbon dots based smart sensing platforms for rapid, visual, quantitative identification of sodium copper chlorophyllin. Talanta. 2024 Aug 1;275:126090. doi: 10.1016/j.talanta.2024.126090. Epub 2024 Apr  10. [PubMed:38642544  ] 
  5. Zeng Q, Peng Y, Zhou X, Zhang J, Yang Y, Xu X, Guan B, Zhang Y, Hu X, Chen X: Label-free Raman imaging for screening of anti-inflammatory function food. Food Chem X. 2024 Mar 16;22:101297. doi: 10.1016/j.fochx.2024.101297. eCollection  2024 Jun 30. [PubMed:38544930  ]