NP-MRD: Showing NP-Card for 3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid (NP0148760)

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Record Information

Version

2.0

Created at

2022-09-02 04:33:21 UTC

Updated at

2022-09-02 04:33:21 UTC

NP-MRD ID

NP0148760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533007131517162D          

 48 53  0  0  1  0            999 V2000
    8.8331    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.0835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2022    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
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 31 35  1  1  0  0  0
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 43 34  2  0  0  0  0
 44 35  2  0  0  0  0
 45  6  1  0  0  0  0
 45 35  1  0  0  0  0
 16 46  1  1  0  0  0
 20 47  1  6  0  0  0
 31 48  1  6  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
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    3.3329    4.3781   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    3.7284   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    3.9354   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1123    3.1037   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533007131517162D          

 48 53  0  0  1  0            999 V2000
    8.8331    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7275    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    3.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    7.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    2.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  1  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  2  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  2  0  0  0  0
 24 17  1  0  0  0  0
 25 13  2  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  2  0  0  0  0
 27 13  1  0  0  0  0
 27 21  2  0  0  0  0
 28 10  1  0  0  0  0
 29 17  2  0  0  0  0
 31 30  1  0  0  0  0
 32 20  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 31 35  1  1  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 23  2  0  0  0  0
 38 32  1  0  0  0  0
 39 24  1  0  0  0  0
 39 33  2  0  0  0  0
 40 14  2  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 34  2  0  0  0  0
 44 35  2  0  0  0  0
 45  6  1  0  0  0  0
 45 35  1  0  0  0  0
 16 46  1  1  0  0  0
 20 47  1  6  0  0  0
 31 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0148760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)C2=N\C(=C3\C4=N\C(=C/C5=C(CC)C(C=O)=C(N5)\C=C5/N/C(=C\2)C(C)=C5C=C)\C(C)=C4C(=O)[C@]3([H])C(=O)OC)\[C@@]1([H])CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36-37H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11+,24-12-,25-13-,26-12-,27-13-,32-30+/t16-,20-,31+/m0/s1

> <INCHI_KEY>
AQJZOYUAIGQOPF-BCYGMIQCSA-N

> <FORMULA>
C35H34N4O6

> <MOLECULAR_WEIGHT>
606.679

> <EXACT_MASS>
606.247834831

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.73207864425186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-22-yl]propanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
2.6248889276524547

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.814216915260794

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.167611923175616

> <JCHEM_PKA_STRONGEST_BASIC>
6.920220408395217

> <JCHEM_POLAR_SURFACE_AREA>
155.1

> <JCHEM_REFRACTIVITY>
169.0078

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-22-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      16.488   5.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.218  13.229   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.334   3.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   4.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.968   9.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.895   1.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.332   6.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.728  12.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.060   5.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.078   6.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.518   2.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.853   9.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.182   8.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.927  11.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.414   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.023   3.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.111   8.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.873   5.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.221  11.467   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.553   4.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.691  11.008   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.874   4.257   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.041   2.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.618   8.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.617   6.635   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.331  10.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.709   9.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.588   6.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.948   6.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.190   4.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.683   4.130   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.663   3.092   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.353   5.979   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.915   5.464   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.055   2.724   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.381   5.716   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       9.250   8.976   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       7.582   1.856   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.386   7.122   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      11.748  13.458   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.507   5.425   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.605   7.817   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.384   5.628   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.958   1.476   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.523   2.565   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       8.765   5.407   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.030   4.571   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.651   2.931   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   45                                                            
CONECT    7    1   18                                                       
CONECT    8    2   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   28                                                       
CONECT   11   22   23                                                       
CONECT   12   24   26                                                       
CONECT   13   25   27                                                       
CONECT   14   21   40                                                       
CONECT   15    3   18   22                                                  
CONECT   16    4   20   23   46                                             
CONECT   17    5   24   29                                                  
CONECT   18    7   15   25                                                  
CONECT   19    8   21   26                                                  
CONECT   20    9   16   32   47                                             
CONECT   21   14   19   27                                                  
CONECT   22   11   15   36                                                  
CONECT   23   11   16   38                                                  
CONECT   24   12   17   39                                                  
CONECT   25   13   18   36                                                  
CONECT   26   12   19   37                                                  
CONECT   27   13   21   37                                                  
CONECT   28   10   41   42                                                  
CONECT   29   17   33   34                                                  
CONECT   30   31   32   33                                                  
CONECT   31   30   34   35   48                                             
CONECT   32   20   30   38                                                  
CONECT   33   29   30   39                                                  
CONECT   34   29   31   43                                                  
CONECT   35   31   44   45                                                  
CONECT   36   22   25                                                       
CONECT   37   26   27                                                       
CONECT   38   23   32                                                       
CONECT   39   24   33                                                       
CONECT   40   14                                                            
CONECT   41   28                                                            
CONECT   42   28                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45    6   35                                                       
CONECT   46   16                                                            
CONECT   47   20                                                            
CONECT   48   31                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄N₄O₆

Average Mass

606.6790 Da

Monoisotopic Mass

606.24783 Da

IUPAC Name

3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-22-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)C2=N\C(=C3\C4=N\C(=C/C5=C(CC)C(C=O)=C(N5)\C=C5/N/C(=C\2)C(C)=C5C=C)\C(C)=C4C(=O)[C@]3([H])C(=O)OC)\[C@@]1([H])CCC(O)=O

InChI Identifier

InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36-37H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11+,24-12-,25-13-,26-12-,27-13-,32-30+/t16-,20-,31+/m0/s1

InChI Key

AQJZOYUAIGQOPF-BCYGMIQCSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ginkgo biloba	LOTUS Database	35616633
Neptunia oleracea	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Chlorins

Direct Parent

Chlorins

Alternative Parents

Substituents

Chlorin
Phorbine skeleton
Aryl ketone
Aryl alkyl ketone
Aryl-aldehyde
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aldehyde
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	3.68	ALOGPS
logP	2.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	6.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.01 m³·mol⁻¹	ChemAxon
Polarizability	67.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

FDB031105

KNApSAcK ID

Not Available

Chemspider ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid (NP0148760)

MOL for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

3D MOL for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

3D SDF for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

3D-SDF for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

PDB for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

3D PDB for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

SMILES for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

INCHI for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

Structure for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)

3D Structure for NP0148760 (3-[(3r,21s,22s)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid)