NP-MRD: Showing NP-Card for Mercurialin (NP0350904)

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Record Information

Version

2.0

Created at

2025-04-05 21:57:42 UTC

Updated at

2025-04-09 01:01:51 UTC

NP-MRD ID

NP0350904

Natural Product DOI

https://doi.org/10.57994/3889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mercurialin

Description

Based on a literature review very few articles have been published on Mercurialin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01172300232D          

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M  END


  Mrv2104 01172300232D          

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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 22 52  1  0  0  0  0
 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 42 56  2  0  0  0  0
 32 57  2  0  0  0  0
 31 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 59 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 62 67  1  0  0  0  0
 29 68  2  0  0  0  0
 19 69  2  0  0  0  0
  9 70  2  0  0  0  0
  8 71  1  0  0  0  0
 71 66  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
  6 75  2  0  0  0  0
  5 76  1  0  0  0  0
  2 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]2[C@@H](OC3=CC=C(C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4=CNC5=C4C=CC1=C5)NC2=O)C(O)=O)C=C3)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C55H63N11O10/c1-29(2)44-33-17-20-36-34(28-59-39(36)26-33)27-41-50(70)61-37(14-9-23-58-55(56)57)48(68)64-42(54(74)75)25-31-15-18-35(19-16-31)76-47(32-12-7-4-8-13-32)46(53(73)63-41)66-51(71)40(24-30-10-5-3-6-11-30)62-52(72)45(44)65-49(69)38-21-22-43(67)60-38/h3-8,10-13,15-20,26,28-29,37-38,40-42,44-47,59H,9,14,21-25,27H2,1-2H3,(H,60,67)(H,61,70)(H,62,72)(H,63,73)(H,64,68)(H,65,69)(H,66,71)(H,74,75)(H4,56,57,58)/t37-,38-,40-,41-,42-,44+,45-,46-,47-/m0/s1

> <INCHI_KEY>
HGEMXOYMYKGEIM-CKMHWYQPSA-N

> <FORMULA>
C55H63N11O10

> <MOLECULAR_WEIGHT>
1038.176

> <EXACT_MASS>
1037.475937273

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
109.06423148270142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,11R,12S,15S,18S,19S,26S,29S)-15-benzyl-29-(3-carbamimidamidopropyl)-13,16,28,31,33-pentaoxo-12-[(2S)-5-oxopyrrolidine-2-amido]-19-phenyl-11-(propan-2-yl)-20-oxa-5,14,17,27,30,32-hexaazapentacyclo[16.13.2.2^{21,24}.1^{6,10}.0^{3,7}]hexatriaconta-3,6,8,10(36),21,23,34-heptaene-26-carboxylic acid

> <JCHEM_LOGP>
0.2814434367460705

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.371813924496747

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2332219244960303

> <JCHEM_PKA_STRONGEST_BASIC>
12.061050164700342

> <JCHEM_POLAR_SURFACE_AREA>
327.9199999999999

> <JCHEM_REFRACTIVITY>
286.4521

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11R,12S,15S,18S,19S,26S,29S)-15-benzyl-29-(3-carbamimidamidopropyl)-11-isopropyl-13,16,28,31,33-pentaoxo-12-[(2S)-5-oxopyrrolidine-2-amido]-19-phenyl-20-oxa-5,14,17,27,30,32-hexaazapentacyclo[16.13.2.2^{21,24}.1^{6,10}.0^{3,7}]hexatriaconta-3,6,8,10(36),21,23,34-heptaene-26-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JAN-23         0                                  
HETATM    1  O   UNK     0      -1.756   3.260   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.362   1.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.335   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.501  -0.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.012  -0.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.181  -1.297   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.935  -2.817   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.128  -3.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.387  -2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.933  -2.497   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.493  -2.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.031  -1.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.051  -0.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.532  -0.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.552   0.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.090   2.252   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.609   2.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.589   1.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.842  -3.583   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.669  -4.881   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.148  -6.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.629  -5.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.334  -4.323   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.877  -3.823   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.582  -2.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.743  -1.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.200  -1.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.495  -3.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.938  -7.904   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.272  -9.294   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.113 -10.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.539 -11.831   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.378 -13.117   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.755 -13.939   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.240 -15.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.239 -16.562   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.724 -18.013   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.724 -19.185   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.209 -20.636   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      11.208 -21.808   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       8.694 -20.916   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.336 -14.167   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      12.888 -13.742   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.080 -12.693   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.645 -11.199   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.787  -9.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.241  -9.353   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.680  -7.910   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.739  -8.328   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.119  -6.872   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.559  -6.632   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.220  -5.762   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.346 -13.570   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.738 -12.911   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.220 -15.105   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.432 -15.704   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.138 -12.471   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.618 -10.812   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.051 -10.799   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.961 -11.916   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       1.601 -11.172   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       1.791  -9.589   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.336  -9.386   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.943  -7.931   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.052  -6.687   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.493  -6.814   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.887  -8.294   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.413  -8.346   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.071  -2.060   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.741  -1.445   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       1.454  -5.213   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.052  -4.893   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.082  -6.038   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.529  -3.429   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.621  -0.750   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0       0.074   1.214   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   76                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   76                                                  
CONECT    6    5    7   75                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   71                                                  
CONECT    9    8   10   70                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   11   20   69                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   68                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   58                                                  
CONECT   32   31   33   57                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   43   56                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   51                                                       
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   48   52                                                  
CONECT   52   51   22                                                       
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   42                                                            
CONECT   57   32                                                            
CONECT   58   31   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   59   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   62                                                       
CONECT   68   29                                                            
CONECT   69   19                                                            
CONECT   70    9                                                            
CONECT   71    8   66   72                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75    6                                                            
CONECT   76    5    2                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₆₃N₁₁O₁₀

Average Mass

1038.1760 Da

Monoisotopic Mass

1037.47594 Da

IUPAC Name

(1S,11R,12S,15S,18S,19S,26S,29S)-15-benzyl-29-(3-carbamimidamidopropyl)-13,16,28,31,33-pentaoxo-12-[(2S)-5-oxopyrrolidine-2-amido]-19-phenyl-11-(propan-2-yl)-20-oxa-5,14,17,27,30,32-hexaazapentacyclo[16.13.2.2^{21,24}.1^{6,10}.0^{3,7}]hexatriaconta-3,6,8,10(36),21,23,34-heptaene-26-carboxylic acid

Traditional Name

(1S,11R,12S,15S,18S,19S,26S,29S)-15-benzyl-29-(3-carbamimidamidopropyl)-11-isopropyl-13,16,28,31,33-pentaoxo-12-[(2S)-5-oxopyrrolidine-2-amido]-19-phenyl-20-oxa-5,14,17,27,30,32-hexaazapentacyclo[16.13.2.2^{21,24}.1^{6,10}.0^{3,7}]hexatriaconta-3,6,8,10(36),21,23,34-heptaene-26-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]2[C@@H](OC3=CC=C(C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4=CNC5=C4C=CC1=C5)NC2=O)C(O)=O)C=C3)C1=CC=CC=C1

InChI Identifier

InChI=1S/C55H63N11O10/c1-29(2)44-33-17-20-36-34(28-59-39(36)26-33)27-41-50(70)61-37(14-9-23-58-55(56)57)48(68)64-42(54(74)75)25-31-15-18-35(19-16-31)76-47(32-12-7-4-8-13-32)46(53(73)63-41)66-51(71)40(24-30-10-5-3-6-11-30)62-52(72)45(44)65-49(69)38-21-22-43(67)60-38/h3-8,10-13,15-20,26,28-29,37-38,40-42,44-47,59H,9,14,21-25,27H2,1-2H3,(H,60,67)(H,61,70)(H,62,72)(H,63,73)(H,64,68)(H,65,69)(H,66,71)(H,74,75)(H4,56,57,58)/t37-,38-,40-,41-,42-,44+,45-,46-,47-/m0/s1

InChI Key

HGEMXOYMYKGEIM-CKMHWYQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800.255201625 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 800.255201625, C2D6OS, simulated)	rkersten@umich.edu	Not Available	Not Available	2025-04-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Mercurialis annua		Not Available

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	0.28	ChemAxon
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	327.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	286.45 m³·mol⁻¹	ChemAxon
Polarizability	109.06 Å³	ChemAxon
Number of Rings	8	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

Showing NP-Card for Mercurialin (NP0350904)

MOL for NP0350904 (Mercurialin)

3D MOL for NP0350904 (Mercurialin)

3D SDF for NP0350904 (Mercurialin)

3D-SDF for NP0350904 (Mercurialin)

PDB for NP0350904 (Mercurialin)

3D PDB for NP0350904 (Mercurialin)

SMILES for NP0350904 (Mercurialin)

INCHI for NP0350904 (Mercurialin)

Structure for NP0350904 (Mercurialin)

3D Structure for NP0350904 (Mercurialin)