NP-MRD: Showing NP-Card for Monascopyridine B (NP0004698)

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Record Information

Version

2.0

Created at

2020-12-09 02:07:31 UTC

Updated at

2021-07-15 16:49:54 UTC

NP-MRD ID

NP0004698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monascopyridine B

Provided By

NPAtlas

Description

Monascopyridine B is found in Monascus purpureus. Monascopyridine B was first documented in 2003 (PMID: 12926903). Based on a literature review very few articles have been published on (3R,3aS,9aS)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-2H,3H,3aH,4H,9H,9aH-furo[3,2-g]isoquinoline-2,9-dione (PMID: 28239868).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

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M  END

     RDKit          3D

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  Mrv1652306242118083D          

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   -4.1247    1.0488    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -2.2987   -2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -3.3440    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -2.8242    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -4.2645    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -1.5526    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.5775    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.1372    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    2.2360    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    1.6675    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    3.1342   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.2745   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.3509   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    1.8461   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6528   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.0196   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.8892   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.5435    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    0.8316   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.4628    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.9154   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.3820   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    0.6568    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -0.8855    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9  4  1  0  0  0  0
 27 12  1  0  0  0  0
 28  6  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 34  1  0  0  0  0
  8 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  6  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C([H])([H])[H])C1=C([H])C2=C(C([H])=N1)C(=O)[C@]1(OC(=O)[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12,14,18,20H,4,6-9,11,13H2,1-3H3/b10-5+/t18-,20+,23-/m0/s1

> <INCHI_KEY>
OYPJBWUSPIIITL-WFVSVMIMSA-N

> <FORMULA>
C23H29NO4

> <MOLECULAR_WEIGHT>
383.488

> <EXACT_MASS>
383.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.718145564776805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,9aS)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-2H,3H,3aH,4H,9H,9aH-furo[3,2-g]isoquinoline-2,9-dione

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.123604800333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654842804697479

> <JCHEM_PKA_STRONGEST_BASIC>
3.4027717399924704

> <JCHEM_POLAR_SURFACE_AREA>
73.33

> <JCHEM_REFRACTIVITY>
108.0085

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,9aS)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-3H,3aH,4H-furo[3,2-g]isoquinoline-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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    3.3311    1.5149    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    2.0691   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    1.3308   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    1.0293   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    0.1273   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -0.1384   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.9684   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.7163    2.3791    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2818   -0.5775    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.1372    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9143    3.1342   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.2745   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.3509   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    1.8461   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6528   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.0196   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.8892   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.5435    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    0.8316   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.4628    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.9154   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.3820   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    0.6568    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -0.8855    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
  9  4  1  0
 27 12  1  0
 28  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  1
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  6
 28 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.778   2.923   1.145  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.581   2.055   0.876  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.603   1.108  -0.040  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.476   0.242  -0.339  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.251   0.289   0.279  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.207  -0.560  -0.042  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383  -1.510  -1.033  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.616  -1.549  -1.648  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.602  -0.704  -1.303  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.299  -2.433  -1.405  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.427  -3.157  -2.418  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.124  -2.436  -0.544  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.404  -3.240   0.688  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.099  -2.760  -1.166  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.105  -2.150  -0.425  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.310  -2.464  -0.503  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.515  -1.102   0.441  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.256   0.164   0.470  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.726   1.185   0.099  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.649   0.188   0.955  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.331   1.515   0.887  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.482   2.069  -0.476  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.187   1.331  -1.519  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.615   1.029  -1.361  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.967   0.127  -0.241  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.488  -0.138  -0.217  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.851  -0.968  -0.182  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.914  -0.425   0.693  0.00  0.00           C+0
HETATM   29  H   UNK     0      -8.716   2.379   0.945  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.720   3.774   0.433  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.762   3.287   2.189  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.709   2.233   1.455  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.515   0.972  -0.597  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.125   1.049   1.065  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.750  -2.299  -2.428  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.550  -3.344   1.370  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.305  -2.824   1.175  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.676  -4.264   0.358  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.425  -1.553   1.452  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.282  -0.578   0.416  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.689  -0.137   2.036  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.497   2.236   1.353  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.157   1.668   1.580  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.914   3.134  -0.358  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.429   2.275  -0.883  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.627   0.351  -1.726  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.072   1.846  -2.538  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.044   0.653  -2.346  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.193   2.020  -1.244  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.519  -0.889  -0.341  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.732   0.544   0.729  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.966   0.832  -0.399  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.742  -0.463   0.811  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.735  -0.915  -0.974  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.786  -0.382  -1.099  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.676   0.657   0.876  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.950  -0.886   1.700  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   27                                             
CONECT   13   12   36   37   38                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27   39                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   40   41                                             
CONECT   21   20   22   42   43                                             
CONECT   22   21   23   44   45                                             
CONECT   23   22   24   46   47                                             
CONECT   24   23   25   48   49                                             
CONECT   25   24   26   50   51                                             
CONECT   26   25   52   53   54                                             
CONECT   27   17   28   12   55                                             
CONECT   28   27    6   56   57                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -7.7776    2.9227    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    2.0548    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    1.1077   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.2424   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    0.2885    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -0.5602   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.5101   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -1.5489   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.7041   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -2.4328   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -3.1569   -2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -2.4355   -0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4041   -3.2404    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -2.7599   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -2.1500   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -2.4636   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.1022    0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2559    0.1635    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.1847    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.1876    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    1.5149    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    2.0691   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    1.3308   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    1.0293   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    0.1273   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -0.1384   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.9684   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9135   -0.4252    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7163    2.3791    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7197    3.7737    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    3.2873    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    2.2327    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5148    0.9718   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    1.0488    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -2.2987   -2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -3.3440    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -2.8242    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -4.2645    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -1.5526    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.5775    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.1372    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    2.2360    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    1.6675    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    3.1342   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.2745   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.3509   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    1.8461   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6528   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.0196   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.8892   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.5435    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    0.8316   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.4628    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.9154   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.3820   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    0.6568    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -0.8855    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
  9  4  1  0
 27 12  1  0
 28  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  1
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  6
 28 56  1  0
 28 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₄

Average Mass

383.4880 Da

Monoisotopic Mass

383.20966 Da

IUPAC Name

(3R,3aS,9aS)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-2H,3H,3aH,4H,9H,9aH-furo[3,2-g]isoquinoline-2,9-dione

Traditional Name

(3R,3aS,9aS)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-3H,3aH,4H-furo[3,2-g]isoquinoline-2,9-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)[C@H]1[C@@H]2CC3=CC(\C=C\C)=NC=C3C(=O)[C@@]2(C)OC1=O

InChI Identifier

InChI=1S/C23H29NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12,14,18,20H,4,6-9,11,13H2,1-3H3/b10-5+/t18-,20+,23-/m0/s1

InChI Key

OYPJBWUSPIIITL-WFVSVMIMSA-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
Monascus purpureus	NPAtlas	12926903

Species Where Detected

Species Name	Source	Reference
Monascus purpureus DSM1379	KNApSAcK Database	22123792

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	4.25	ALOGPS
logP	5.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.01 m³·mol⁻¹	ChemAxon
Polarizability	43.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002743

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053500

Chemspider ID

78440797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101751765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wild D, Toth G, Humpf HU: New monascus metabolites with a pyridine structure in red fermented rice. J Agric Food Chem. 2003 Aug 27;51(18):5493-6. doi: 10.1021/jf030213i. [PubMed:12926903 ]
Huang Z, Su B, Xu Y, Li L, Li Y: Determination of two potential toxicity metabolites derived from the disruption of the pksCT gene in Monascus aurantiacus Li As3.4384. J Sci Food Agric. 2017 Sep;97(12):4190-4197. doi: 10.1002/jsfa.8291. Epub 2017 Mar 29. [PubMed:28239868 ]

Showing NP-Card for Monascopyridine B (NP0004698)

MOL for NP0004698 (Monascopyridine B)

3D MOL for NP0004698 (Monascopyridine B)

3D SDF for NP0004698 (Monascopyridine B)

3D-SDF for NP0004698 (Monascopyridine B)

PDB for NP0004698 (Monascopyridine B)

3D PDB for NP0004698 (Monascopyridine B)

SMILES for NP0004698 (Monascopyridine B)

INCHI for NP0004698 (Monascopyridine B)

Structure for NP0004698 (Monascopyridine B)

3D Structure for NP0004698 (Monascopyridine B)