NP-MRD: Showing NP-Card for 7-formyl-132-hydroxypheophorbide-a ethyl ester (NP0332131)

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Record Information

Version

2.0

Created at

2023-11-23 12:06:34 UTC

Updated at

2024-09-03 04:18:07 UTC

NP-MRD ID

NP0332131

Natural Product DOI

https://doi.org/10.57994/1288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-formyl-132-hydroxypheophorbide-a ethyl ester

Description

7-Formyl-132-hydroxypheophorbide-a ethyl ester belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. 7-formyl-132-hydroxypheophorbide-a ethyl ester was first documented in 2023 (PMID: 37894536). Based on a literature review very few articles have been published on 7-formyl-132-hydroxypheophorbide-a ethyl ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11232312062D          

 49 54  0  0  1  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    0.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -3.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6140   -3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -3.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -4.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.7745    0.0000 N   0  0  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
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 19 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 33 38  1  1  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8 41  2  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
M  END


  Mrv2104 11232312062D          

 49 54  0  0  1  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    0.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -3.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6140   -3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -3.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -4.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.7745    0.0000 N   0  0  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
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 19 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 33 38  1  1  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8 41  2  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C(CC)\C2=C\C3=C(C)C4=C(N3)\C(=C3/N=C(/C=C5/NC(=CC1=N2)C(C=C)=C5C)[C@@H](C)[C@@H]3CCC(=O)OCC)[C@](O)(C(=O)OC)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N4O7/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)48-10-3)33(40-25)32-34-31(35(44)37(32,46)36(45)47-7)19(6)26(41-34)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,38,41,46H,1,9-12H2,2-7H3/b24-13+,25-13-,26-14-,27-15+,28-14-,29-15-,33-32+/t18-,22-,37+/m0/s1

> <INCHI_KEY>
GJBRZAXFPXMUAR-BPLMUQTRSA-N

> <FORMULA>
C37H38N4O7

> <MOLECULAR_WEIGHT>
650.732

> <EXACT_MASS>
650.27404958

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29129638339194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

> <JCHEM_LOGP>
6.139003389333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.817066243666199

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74939601332106

> <JCHEM_PKA_STRONGEST_BASIC>
4.636248260049176

> <JCHEM_POLAR_SURFACE_AREA>
164.33

> <JCHEM_REFRACTIVITY>
179.7715

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-23         0                                  
HETATM    1  C   UNK     0      -0.509  -5.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.570  -4.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.733  -3.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.833  -1.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.351  -0.924   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -0.091   0.594   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -1.796  -1.457   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.325  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.297   0.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.631   0.992   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.010  -0.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.026  -1.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.559  -3.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.547  -0.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.369  -1.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.117   0.829   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.933   1.814   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.867  -0.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.637  -1.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.068  -2.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.370  -1.224   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.967  -3.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.152  -4.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.596  -4.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.781  -5.018   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.225  -4.485   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.410  -5.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.854  -4.936   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.520  -6.536   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       8.653  -2.660   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.475  -3.962   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.503  -5.712   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.167  -7.102   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.479  -6.297   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.833  -7.032   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.874  -8.571   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.439  -4.758   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.104  -8.324   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.050  -8.162   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.251  -9.689   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       3.147  -2.831   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.163  -4.015   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.933  -5.349   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.506  -6.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.169  -7.629   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.435  -8.983   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.696  -7.428   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.976  -5.914   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       5.623  -5.179   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   19   31                                                       
CONECT   31   30   22   32                                                  
CONECT   32   31   33   48                                                  
CONECT   33   32   34   38   39                                             
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   33   40   47                                                  
CONECT   40   39                                                            
CONECT   41    8   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39   48                                                  
CONECT   48   47   32   49                                                  
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₄O₇

Average Mass

650.7320 Da

Monoisotopic Mass

650.27405 Da

IUPAC Name

methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C(CC)\C2=C\C3=C(C)C4=C(N3)\C(=C3/N=C(/C=C5/NC(=CC1=N2)C(C=C)=C5C)[C@@H](C)[C@@H]3CCC(=O)OCC)[C@](O)(C(=O)OC)C4=O

InChI Identifier

InChI=1S/C37H38N4O7/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)48-10-3)33(40-25)32-34-31(35(44)37(32,46)36(45)47-7)19(6)26(41-34)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,38,41,46H,1,9-12H2,2-7H3/b24-13+,25-13-,26-14-,27-15+,28-14-,29-15-,33-32+/t18-,22-,37+/m0/s1

InChI Key

GJBRZAXFPXMUAR-BPLMUQTRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
ptilosperma		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Diterpenoid
Aryl alkyl ketone
Aryl ketone
Fatty acid ester
Beta-keto acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Substituted pyrrole
Keto acid
Dicarboxylic acid or derivatives
Acyloin
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated ketone
Methyl ester
Tertiary alcohol
Secondary ketimine
Pyrroline
Pyrrole
Enone
Azomethine
Alpha-hydroxy ketone
Acryloyl-group
Ketone
Ketimine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	6.14	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	4.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.77 m³·mol⁻¹	ChemAxon
Polarizability	72.29 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

Not Available

Chemspider ID

Not Available

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

Not Available

Good Scents ID

Not Available

References

General References

Ma S, Weng M, Yang T, Ge L, Yang K: Triterpenes and Pheophorbides from Camellia ptilosperma and Their Cytotoxicity, Photocytotoxicity, and Photodynamic Antibacterial Activity. Molecules. 2023 Oct 12;28(20):7058. doi: 10.3390/molecules28207058. [PubMed:37894536 ]

Showing NP-Card for 7-formyl-132-hydroxypheophorbide-a ethyl ester (NP0332131)

MOL for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

3D MOL for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

3D SDF for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

3D-SDF for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

PDB for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

3D PDB for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

SMILES for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

INCHI for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

Structure for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)

3D Structure for NP0332131 (7-formyl-132-hydroxypheophorbide-a ethyl ester)