Np mrd loader

Showing NP-Card for Pheophytin A (NP0338618)

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Record Information
Version2.0
Created at2024-09-11 16:25:51 UTC
Updated at2024-09-11 16:25:51 UTC
NP-MRD IDNP0338618
Secondary Accession NumbersNone
Natural Product Identification
Common NamePheophytin A
Description Pheophytin A was first documented in 2024 (PMID: 39172641). Based on a literature review a small amount of articles have been published on Pheophytin A (PMID: 39145031) (PMID: 39111421) (PMID: 38882571) (PMID: 38790743).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338618 (Pheophytin A)


  Mrv2104 05262318582D          

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M  END
Download

3D MOL for NP0338618 (Pheophytin A)

Download
3D SDF for NP0338618 (Pheophytin A)

  Mrv2104 05262318582D          

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M  END
> <DATABASE_ID>
NP0338618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)\C2=C\C3=N\C(=C/C4=N/C(/C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C4C)=C4/C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)N=C45)\C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-

> <INCHI_KEY>
QRIBXHKKLNWYAT-PNKASSELNA-N

> <FORMULA>
C55H72N4O5

> <MOLECULAR_WEIGHT>
869.204

> <EXACT_MASS>
868.550271434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
107.45755644952368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate

> <JCHEM_LOGP>
12.20397544

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.478286856726399

> <JCHEM_PKA_STRONGEST_BASIC>
4.874976556721753

> <JCHEM_POLAR_SURFACE_AREA>
119.10999999999999

> <JCHEM_REFRACTIVITY>
266.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338618 (Pheophytin A)
Download
PDB for NP0338618 (Pheophytin A)
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  O   UNK     0      -8.461  -8.138   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.127  -7.368   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.794  -8.138   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.794  -9.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.460 -10.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.460 -11.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.794 -12.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.126 -12.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.793 -11.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.459 -12.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.875 -11.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.875 -10.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.208 -12.758   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.542 -11.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.876 -12.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.209 -11.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.209 -10.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.543 -12.758   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.877 -11.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.210 -12.758   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.544 -11.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.544 -10.448   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.878 -12.758   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.127  -5.828   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.461  -5.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.461  -3.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.215  -2.613   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -7.691  -1.148   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -9.231  -1.148   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.192   0.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.132   2.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.037   3.392   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.132   4.638   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.608   6.103   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.114   6.423   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.667   4.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.911   5.123   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.372   5.063   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.126   5.968   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.881   5.063   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.356   3.598   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.896   3.598   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.395   1.842   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.456   0.304   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -3.985   0.123   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.286  -1.388   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.417  -2.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.772  -3.832   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.243  -3.651   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.197  -4.781   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.942  -2.140   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.811  -1.095   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.301  -1.395   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.524  -5.175   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.064  -5.195   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.737  -6.499   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.197  -6.479   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.416   5.539   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.272   4.508   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.126   7.508   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -8.667   2.622   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0     -12.577   3.392   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.707  -2.613   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -11.172  -3.089   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   63                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   63                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   61                                                  
CONECT   32   31   33   62                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   61                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   60                                                  
CONECT   40   39   41   58                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   38                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   27   48                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   46   52                                                  
CONECT   52   51   44   53                                                  
CONECT   53   52                                                            
CONECT   54   48   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   40   59                                                       
CONECT   59   58                                                            
CONECT   60   39                                                            
CONECT   61   36   31                                                       
CONECT   62   32                                                            
CONECT   63   29   26   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

Download
3D PDB for NP0338618 (Pheophytin A)
Download
SMILES for NP0338618 (Pheophytin A)
CCC1=C(C)\C2=C\C3=N\C(=C/C4=N/C(/C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C4C)=C4/C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)N=C45)\C(C)=C3C=C
Download
INCHI for NP0338618 (Pheophytin A)
InChI=1/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC55H72N4O5
Average Mass869.2040 Da
Monoisotopic Mass868.55027 Da
IUPAC Namemethyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate
Traditional Namemethyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate
CAS Registry NumberNot Available
SMILES
CCC1=C(C)\C2=C\C3=N\C(=C/C4=N/C(/C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C4C)=C4/C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)N=C45)\C(C)=C3C=C
InChI Identifier
InChI=1/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-
InChI KeyQRIBXHKKLNWYAT-PNKASSELNA-N
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
logP12.2ChemAxon
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)4.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area119.11 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity266.86 m³·mol⁻¹ChemAxon
Polarizability107.46 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
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. Tanaka A, Ito H: Chlorophyll Degradation and its Physiological Function. Plant Cell Physiol. 2024 Aug 22:pcae093. doi: 10.1093/pcp/pcae093. [PubMed:39172641  ] 
  2. Zeb A, Ullah U, Mehmood A: Effect of microwave heating on the phenolic and carotenoid composition and antioxidant properties of Momordica charantia. Heliyon. 2024 Jul 20;10(15):e34982. doi: 10.1016/j.heliyon.2024.e34982.  eCollection 2024 Aug 15. [PubMed:39145031  ] 
  3. Zhang C, McIntosh KD, Sienkiewicz N, Stelzer EA, Graham JL, Lu J: qPCR-based phytoplankton abundance and chlorophyll a: A multi-year study in twelve large freshwater rivers across the United States. Sci Total Environ. 2024 Aug 5;954:175067. doi: 10.1016/j.scitotenv.2024.175067. [PubMed:39111421  ] 
  4. Na S, Lee YJ: Mass spectrometry imaging of Arabidopsis thaliana with in vivo D(2)O labeling. Front Plant Sci. 2024 May 31;15:1379299. doi: 10.3389/fpls.2024.1379299.  eCollection 2024. [PubMed:38882571  ] 
  5. Moeurng S, Posridee K, Kamkaew A, Thaiudom S, Oonsivilai A, Oonsivilai R: Identification of Pheophytin a and Hydroxy Pheophytin a from Rang Chuet (Thunbergia laurifolia Linn.) as Potent NQO-1 Inducers in Liver Cells. Foods. 2024 May 7;13(10):1443. doi: 10.3390/foods13101443. [PubMed:38790743  ]