NP-MRD: Showing NP-Card for Pheophytin-b (NP0071611)

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Record Information

Version

2.0

Created at

2022-04-28 16:58:03 UTC

Updated at

2022-04-28 16:58:03 UTC

NP-MRD ID

NP0071611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pheophytin-b

Description

Pheophytin-b is found in Ajuga taiwanensis. Pheophytin-b was first documented in 2020 (PMID: 31956717). Based on a literature review a small amount of articles have been published on pheophytin b (PMID: 34441668) (PMID: 33509510) (PMID: 33509495) (PMID: 31836977).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218582D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282218582D          

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 64 65  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0071611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C=O)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1

> <INCHI_KEY>
ZQGOYEJYAYJFTL-LCEKIETQSA-N

> <FORMULA>
C55H72N4O6

> <MOLECULAR_WEIGHT>
885.203

> <EXACT_MASS>
884.545186054

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
106.89821763983532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
12.261356747014684

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.072248626466443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6000940136828987

> <JCHEM_PKA_STRONGEST_BASIC>
6.789065126536953

> <JCHEM_POLAR_SURFACE_AREA>
144.10000000000002

> <JCHEM_REFRACTIVITY>
261.75290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.219   0.063   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.551   1.397   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.480   2.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.182   4.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.366   5.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.686   6.921   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.218   7.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.844   5.675   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.700   4.645   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.733   5.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.718   3.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.224   3.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.385   1.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.978   1.351   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.948   2.496   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.317  -0.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.846  -0.994   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.826  -2.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.355  -2.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.466  -1.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.766  -1.121   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.388  -0.499   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.860  -4.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.284  -3.029   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.741  -4.500   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.206  -1.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.745  -1.815   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.533  -0.492   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.498  -3.159   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.038  -3.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.719   1.208   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.053   1.978   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.053   3.518   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.719   4.288   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.386   4.288   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.386   5.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.720   6.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.720   8.138   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.386   8.908   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.054   8.908   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.387   8.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.721   8.908   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.055   8.138   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.055   6.598   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.388   8.908   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.722   8.138   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.056   8.908   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.389   8.138   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.389   6.598   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.723   8.908   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.057   8.138   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.391   8.908   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.724   8.138   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.058   8.908   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.724   6.598   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.994   4.843   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.988   8.416   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.656   8.066   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.132   9.530   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.887   1.915   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.726   0.383   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.870  -0.647   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.550  -2.154   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.220   2.685   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.554   1.915   0.000  0.00  0.00           O+0
CONECT    1    2   21   61                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   60                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   58                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   26                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    1                                                       
CONECT   22   20   17                                                       
CONECT   23   19                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   12                                                            
CONECT   57    7                                                            
CONECT   58    6   59                                                       
CONECT   59   58                                                            
CONECT   60    3   61   64                                                  
CONECT   61   60    1   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   60   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Value	Source
Methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate	ChEBI
Phaeophytin b	ChEBI
Phaeophytin-b	ChEBI
Methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylic acid	Generator

Chemical Formula

C₅₅H₇₂N₄O₆

Average Mass

885.2030 Da

Monoisotopic Mass

884.54519 Da

IUPAC Name

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C=O)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

InChI Identifier

InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1

InChI Key

ZQGOYEJYAYJFTL-LCEKIETQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ajuga taiwanensis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.17	ALOGPS
logP	12.26	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.1 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	261.75 m³·mol⁻¹	ChemAxon
Polarizability	106.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030991

Chemspider ID

10399511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38256

Good Scents ID

Not Available

References

General References

Borello E, Roncucci D, Domenici V: Study of the Evolution of Pigments from Freshly Pressed to 'On-the-Shelf' Extra-Virgin Olive Oils by Means of Near-UV Visible Spectroscopy. Foods. 2021 Aug 15;10(8). pii: foods10081891. doi: 10.3390/foods10081891. [PubMed:34441668 ]
Cervantes-Paz B, Yahia EM, Ornelas-Paz JJ, Victoria-Campos CI, Perez-Martinez JD, Reyes-Hernandez J: Bioaccessibility of fat-soluble bioactive compounds (FSBC) from avocado fruit as affected by ripening and FSBC composition in the food matrix. Food Res Int. 2021 Jan;139:109960. doi: 10.1016/j.foodres.2020.109960. Epub 2020 Dec 10. [PubMed:33509510 ]
Li Y, Lu F, Wang X, Hu X, Liao X, Zhang Y: Biological transformation of chlorophyll-rich spinach (Spinacia oleracea L.) extracts under in vitro gastrointestinal digestion and colonic fermentation. Food Res Int. 2021 Jan;139:109941. doi: 10.1016/j.foodres.2020.109941. Epub 2020 Dec 3. [PubMed:33509495 ]
Zeb A, Hussain A: Chemo-metric analysis of carotenoids, chlorophylls, and antioxidant activity of Trifolium hybridum. Heliyon. 2020 Jan 10;6(1):e03195. doi: 10.1016/j.heliyon.2020.e03195. eCollection 2020 Jan. [PubMed:31956717 ]
Bellino A, Alfani A, De Riso L, Baldantoni D: Multivariate spatial analysis for the identification of criticalities and of the subtended causes in river ecosystems. Environ Sci Pollut Res Int. 2020 Sep;27(25):30969-30976. doi: 10.1007/s11356-019-07198-0. Epub 2019 Dec 13. [PubMed:31836977 ]

Showing NP-Card for Pheophytin-b (NP0071611)

MOL for NP0071611 (Pheophytin-b)

3D MOL for NP0071611 (Pheophytin-b)

3D SDF for NP0071611 (Pheophytin-b)

3D-SDF for NP0071611 (Pheophytin-b)

PDB for NP0071611 (Pheophytin-b)

3D PDB for NP0071611 (Pheophytin-b)

SMILES for NP0071611 (Pheophytin-b)

INCHI for NP0071611 (Pheophytin-b)

Structure for NP0071611 (Pheophytin-b)

3D Structure for NP0071611 (Pheophytin-b)