NP-MRD: Showing NP-Card for JBIR-124 (NP0041481)

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Record Information

Version

2.0

Created at

2021-06-20 23:23:09 UTC

Updated at

2021-06-30 00:16:01 UTC

NP-MRD ID

NP0041481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-124

Provided By

JEOL Database JEOL Logo

Description

JBIR-124 is found in Penicillium citrinum. JBIR-124 was first documented in 2012 (Kawahara, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101233D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101233D          

 61 63  0  0  0  0            999 V2000
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    1.2730    1.2797   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 29 31  1  0  0  0  0
  5  4  2  0  0  0  0
 29 18  1  0  0  0  0
  4  3  1  0  0  0  0
 13 15  1  0  0  0  0
  3  2  2  0  0  0  0
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  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 31 15  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  2  0  0  0  0
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 11  9  1  0  0  0  0
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  9 10  2  0  0  0  0
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 30 58  1  0  0  0  0
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  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)C(=C(O[H])[C@@]2(O[C@@]3(O[H])[C@@](C(=O)C(=C(C([H])([H])[H])[C@]3(O[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-8-9-10-11-15(25)16-17(26)13(3)20(28)22(6)18(16)21(5)19(27)12(2)14(4)23(7,29)24(21,30)31-22/h8-11,18,25,28-30H,1-7H3/b9-8+,11-10+,16-15+/t18-,21-,22+,23+,24-/m0/s1

> <INCHI_KEY>
YHOFTHUQVMHRGG-WIYGTQRCSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.631884262062876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,6R,7S,9R,13Z)-6,7,10-trihydroxy-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,4,5,6,9,11-hexamethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-4,10-diene-3,12-dione

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.8208427119999997

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.9005228410147

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.57623955851887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.880244517908687

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
120.16579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,7S,9R,13Z)-6,7,10-trihydroxy-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,4,5,6,9,11-hexamethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-4,10-diene-3,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    2.8838   -0.8591    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1684    1.1809    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.1198    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.2797   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0
 17 18  1  0
  6  5  1  0
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 29 18  1  0
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  3  2  2  0
 31  8  1  0
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  8  9  1  0
 11 12  1  0
 31 15  1  0
 13 14  1  0
 27 28  2  0
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 25 26  1  0
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 23 24  1  0
 18 20  1  0
 20 21  1  0
 20 23  1  0
 20 22  1  1
 23 25  2  0
 15 16  1  6
 25 27  1  0
 31 61  1  1
 11  9  1  0
 18 19  1  1
  9 10  2  0
 29 30  1  1
 15 17  1  0
  6  7  1  0
  5 38  1  0
  4 37  1  0
  3 36  1  0
  2 35  1  0
  1 32  1  0
  1 33  1  0
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 12 40  1  0
 12 41  1  0
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 14 43  1  0
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 19 47  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
  7 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.379   7.725   1.195  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.766   6.818   0.072  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.348   5.549  -0.042  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.739   4.692  -1.140  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.325   3.419  -1.261  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.695   2.517  -2.347  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.533   3.128  -3.265  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.276   1.232  -2.470  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.707   0.471  -3.697  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.565   0.922  -4.457  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.054  -0.837  -4.001  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.688  -1.629  -5.106  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.030  -1.231  -3.316  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.617  -2.462  -3.573  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.651  -0.434  -2.192  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.902   0.290  -2.698  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.060  -1.397  -1.191  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.345  -1.113   0.044  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.222  -0.263   0.785  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.132  -2.459   0.804  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.697  -2.293   2.265  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.424  -3.098   0.845  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.157  -3.354   0.063  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.324  -4.837   0.301  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.814  -2.837  -0.723  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.807  -3.639  -1.523  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.997  -1.347  -0.852  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.046  -0.925  -1.343  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.075  -0.366  -0.368  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.554   0.491   0.739  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.654   0.514  -1.510  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.286   7.234   1.913  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.273   8.058   1.730  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.136   8.606   0.801  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.428   7.245  -0.679  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.313   5.130   0.713  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.402   5.121  -1.890  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.332   3.036  -0.488  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.826   2.457  -3.921  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.205  -2.599  -5.262  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.742  -1.824  -4.879  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.633  -1.079  -6.052  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.284  -2.608  -2.874  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.623  -0.418  -3.125  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.661   1.039  -3.459  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.422   0.789  -1.873  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.884  -0.859   1.187  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.349  -1.992   2.361  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.318  -1.558   2.789  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.820  -3.230   2.821  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.771  -3.054  -0.068  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.166  -5.220  -0.284  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.565  -5.418   0.043  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.518  -5.043   1.359  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.479  -4.665  -1.704  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.956  -3.196  -2.514  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.773  -3.668  -1.008  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.385   1.091   0.351  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.168   1.181   1.187  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.975  -0.120   1.541  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.273   1.280  -1.023  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35                                                  
CONECT    3    4    2   36                                                  
CONECT    4    5    3   37                                                  
CONECT    5    6    4   38                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   39                                                       
CONECT    8    6   31    9                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   12   13    9                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   15   14   11                                                  
CONECT   14   13   43                                                       
CONECT   15   13   31   16   17                                             
CONECT   16   15   44   45   46                                             
CONECT   17   18   15                                                       
CONECT   18   17   29   20   19                                             
CONECT   19   18   47                                                       
CONECT   20   18   21   23   22                                             
CONECT   21   20   48   49   50                                             
CONECT   22   20   51                                                       
CONECT   23   24   20   25                                                  
CONECT   24   23   52   53   54                                             
CONECT   25   26   23   27                                                  
CONECT   26   25   55   56   57                                             
CONECT   27   28   29   25                                                  
CONECT   28   27                                                            
CONECT   29   31   18   27   30                                             
CONECT   30   29   58   59   60                                             
CONECT   31   29    8   15   61                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
   -0.3787    7.7246    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3241   -4.8368    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -2.8370   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -3.6385   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -1.3467   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.9254   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.3662   -0.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5540    0.4914    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.5136   -1.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859    7.2343    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    8.0580    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    8.6064    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    7.2448   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    5.1297    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    5.1211   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    3.0363   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2051   -2.5987   -5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.8244   -4.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.0791   -6.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -2.6081   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.4176   -3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.0388   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    0.7894   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -0.8591    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -1.9923    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -1.5584    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -3.2301    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -3.0545   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -5.2202   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -5.4176    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -5.0432    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -4.6650   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -3.1965   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -3.6678   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.0909    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    1.1809    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.1198    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.2797   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0
 17 18  1  0
  6  5  1  0
 29 31  1  0
  5  4  2  0
 29 18  1  0
  4  3  1  0
 13 15  1  0
  3  2  2  0
 31  8  1  0
  2  1  1  0
  8  9  1  0
 11 12  1  0
 31 15  1  0
 13 14  1  0
 27 28  2  0
 11 13  2  0
 25 26  1  0
 29 27  1  0
 23 24  1  0
 18 20  1  0
 20 21  1  0
 20 23  1  0
 20 22  1  1
 23 25  2  0
 15 16  1  6
 25 27  1  0
 31 61  1  1
 11  9  1  0
 18 19  1  1
  9 10  2  0
 29 30  1  1
 15 17  1  0
  6  7  1  0
  5 38  1  0
  4 37  1  0
  3 36  1  0
  2 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
  7 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

(1S,2S,6R,7S,9R,13Z)-6,7,10-trihydroxy-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,4,5,6,9,11-hexamethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-4,10-diene-3,12-dione

Traditional Name

(1S,2S,6R,7S,9R,13Z)-6,7,10-trihydroxy-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,4,5,6,9,11-hexamethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-4,10-diene-3,12-dione

CAS Registry Number

Not Available

SMILES

[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)C(=C(O[H])[C@@]2(O[C@@]3(O[H])[C@@](C(=O)C(=C(C([H])([H])[H])[C@]3(O[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H30O7/c1-8-9-10-11-15(25)16-17(26)13(3)20(28)22(6)18(16)21(5)19(27)12(2)14(4)23(7,29)24(21,30)31-22/h8-11,18,25,28-30H,1-7H3/b9-8+,11-10+,16-15+/t18-,21-,22+,23+,24-/m0/s1

InChI Key

YHOFTHUQVMHRGG-WIYGTQRCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CHCl₃+CD₃OD (1:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium citrinum	JEOL database	Kawahara, T., et al, J. Antibiotics 65, 45 (2012)

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	2.14	ALOGPS
logP	2.82	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.17 m³·mol⁻¹	ChemAxon
Polarizability	45.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kawahara, T., et al. (2012). Kawahara, T., et al, J. Antibiotics 65, 45 (2012). J. Antibiotics.

Showing NP-Card for JBIR-124 (NP0041481)

MOL for NP0041481 (JBIR-124)

3D MOL for NP0041481 (JBIR-124)

3D SDF for NP0041481 (JBIR-124)

3D-SDF for NP0041481 (JBIR-124)

PDB for NP0041481 (JBIR-124)

3D PDB for NP0041481 (JBIR-124)

SMILES for NP0041481 (JBIR-124)

INCHI for NP0041481 (JBIR-124)

Structure for NP0041481 (JBIR-124)

3D Structure for NP0041481 (JBIR-124)