NP-MRD: Showing NP-Card for Bulgarialactone B (NP0009366)

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Record Information

Version

2.0

Created at

2020-12-09 06:46:12 UTC

Updated at

2021-07-15 17:03:03 UTC

NP-MRD ID

NP0009366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bulgarialactone B

Provided By

NPAtlas

Description

Bulgarialactone B is found in Monascus purpureus. Bulgarialactone B was first documented in 2010 (PMID: 20655237). Based on a literature review very few articles have been published on BULGARIALACTONE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106343D          

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     RDKit          3D

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M  END


  Mrv1652306242106343D          

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    6.2496    0.5407    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8324    1.4890    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.6775    1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7993   -1.6749    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3400   -0.8324    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2302    1.7775    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5427    1.8056    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    1.1495    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541   -0.9848   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    0.5587    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -1.5561   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3162    0.0088   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459   -1.5499   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7899   -2.3509   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161   -1.7294   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052    0.9461    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.4959   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    3.3045   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    3.6866    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 16  1  0  0  0  0
 29 17  1  0  0  0  0
 26 19  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  1  0  0  0
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  9 47  1  0  0  0  0
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 25 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C(\[H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C1=C2C([H])=C3C(=C([H])O[C@]([H])(C([H])([H])O[H])C3([H])[H])C(=O)[C@@]2(OC1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-4-16(2)9-7-5-6-8-10-18(28)13-22(29)23-21-12-17-11-19(14-27)32-15-20(17)24(30)26(21,3)33-25(23)31/h5-10,12-13,15-16,19,27,29H,4,11,14H2,1-3H3/b6-5+,9-7+,10-8+,22-13-/t16-,19-,26+/m0/s1

> <INCHI_KEY>
HLAVRSKKJYOJBF-DMCYUOPFSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19877174297304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,11S)-6-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraen-1-yl]-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),6,8-triene-2,5-dione

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.2149761093333327

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.648921179064349

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.360600367911111

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952361975207687

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
129.6549

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,11S)-6-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraen-1-yl]-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),6,8-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    9.6941   -1.1766   -2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2746    1.2661    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0543    1.7388    0.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9762    2.0690    1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.4890    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.6775    1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5595    0.5017   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2191   -0.0867   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9541   -0.9848   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    0.5587    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -1.5561   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.0387    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3953    0.2465    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -2.0803   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4459   -1.5499   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3161   -1.7294   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052    0.9461    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.4959   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    3.3045   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    3.6866    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 16  1  0
 29 17  1  0
 26 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
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  9 47  1  0
 10 48  1  0
 13 49  1  0
 15 50  1  0
 18 51  1  0
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 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  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      -9.189  -0.402  -0.890  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.284  -0.668   0.575  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.638   0.366   1.450  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.298   1.724   1.173  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.186   0.464   1.342  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.510  -0.269   0.486  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.046  -0.139   0.407  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.323  -0.854  -0.437  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.860  -0.674  -0.464  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.117  -1.368  -1.290  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.691  -1.284  -1.409  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.091  -2.024  -2.262  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.113  -0.374  -0.586  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.410  -0.287  -0.684  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.020  -1.106  -1.619  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.265   0.610   0.120  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.570   0.678  -0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.562  -0.017  -0.855  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.837  -0.090  -0.472  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.870  -0.774  -1.284  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.950  -1.302  -0.381  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.046  -2.001  -1.147  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.694  -1.177  -2.032  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.448  -0.217   0.379  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.517   0.462   1.161  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.250   0.541   0.779  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.275   1.266   1.632  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.515   1.431   2.818  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.054   1.739   0.934  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.380   2.926   0.028  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.976   2.069   1.704  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.832   1.489   1.200  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.634   1.678   1.594  0.00  0.00           O+0
HETATM   34  H   UNK     0      -8.926  -1.280  -1.487  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.559   0.502  -1.125  0.00  0.00           H+0
HETATM   36  H   UNK     0     -10.219  -0.087  -1.228  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.799  -1.675   0.743  0.00  0.00           H+0
HETATM   38  H   UNK     0     -10.340  -0.832   0.888  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.927   0.089   2.510  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.648   2.545   1.527  0.00  0.00           H+0
HETATM   41  H   UNK     0     -10.230   1.778   1.770  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.543   1.806   0.097  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.605   1.149   1.969  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.954  -0.985  -0.179  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.560   0.559   1.059  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.761  -1.556  -1.100  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.382   0.039   0.204  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.662  -2.072  -1.938  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.395   0.247   0.130  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.228  -2.080  -1.480  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.242  -0.448  -1.765  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.316   0.009  -1.954  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.446  -1.550  -1.951  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.478  -2.017   0.322  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.635  -2.909  -1.614  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.790  -2.351  -0.384  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.316  -1.729  -2.563  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.805   0.946   2.109  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.895   2.496  -0.858  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.395   3.305  -0.331  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.978   3.687   0.541  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4    5   39                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3    6   43                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   49                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   50                                                       
CONECT   16   14   17   32                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   52   53                                             
CONECT   21   20   22   24   54                                             
CONECT   22   21   23   55   56                                             
CONECT   23   22   57                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   58                                                  
CONECT   26   25   27   19                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   17                                             
CONECT   30   29   59   60   61                                             
CONECT   31   29   32                                                       
CONECT   32   31   33   16                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
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
   -9.1893   -0.4019   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2842   -0.6675    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6381    0.3657    1.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2982    1.7245    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    0.4638    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -0.2691    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -0.1392    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -0.8537   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.6739   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -1.3682   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.2835   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -2.0239   -2.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.3744   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.2869   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -1.1057   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.6103    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    0.6783   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -0.0169   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.0902   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -0.7738   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -1.3020   -0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0463   -2.0013   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -1.1766   -2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -0.2168    0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167    0.4617    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    0.5407    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.2661    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    1.4310    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.7388    0.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3802    2.9263    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    2.0690    1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.4890    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.6775    1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9260   -1.2797   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5595    0.5017   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2191   -0.0867   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7993   -1.6749    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3400   -0.8324    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273    0.0890    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6482    2.5447    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2302    1.7775    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5427    1.8056    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    1.1495    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541   -0.9848   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    0.5587    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -1.5561   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.0387    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -2.0718   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.2465    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -2.0803   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -0.4478   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    0.0088   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459   -1.5499   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779   -2.0169    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -2.9094   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899   -2.3509   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161   -1.7294   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052    0.9461    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.4959   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    3.3045   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    3.6866    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 16  1  0
 29 17  1  0
 26 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 15 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

(3R,11S)-6-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraen-1-yl]-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),6,8-triene-2,5-dione

Traditional Name

(3R,11S)-6-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraen-1-yl]-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),6,8-triene-2,5-dione

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C\C=C\C=C\C(=O)\C=C(/O)C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O

InChI Identifier

InChI=1S/C26H28O7/c1-4-16(2)9-7-5-6-8-10-18(28)13-22(29)23-21-12-17-11-19(14-27)32-15-20(17)24(30)26(21,3)33-25(23)31/h5-10,12-13,15-16,19,27,29H,4,11,14H2,1-3H3/b6-5+,9-7+,10-8+,22-13-/t16?,19?,26-/m1/s1

InChI Key

HLAVRSKKJYOJBF-DMCYUOPFSA-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	20655237

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	3.55	ALOGPS
logP	3.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.65 m³·mol⁻¹	ChemAxon
Polarizability	50.2 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA010218

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053016

Chemspider ID

25044652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46927881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Musso L, Dallavalle S, Merlini L, Bava A, Nasini G, Penco S, Giannini G, Giommarelli C, De Cesare A, Zuco V, Vesci L, Pisano C, Castorina M, Milazzo F, Cervoni ML, Dal Piaz F, De Tommasi N, Zunino F: Natural and semisynthetic azaphilones as a new scaffold for Hsp90 inhibitors. Bioorg Med Chem. 2010 Aug 15;18(16):6031-43. doi: 10.1016/j.bmc.2010.06.068. Epub 2010 Jul 1. [PubMed:20655237 ]

Showing NP-Card for Bulgarialactone B (NP0009366)

MOL for NP0009366 (Bulgarialactone B)

3D MOL for NP0009366 (Bulgarialactone B)

3D SDF for NP0009366 (Bulgarialactone B)

3D-SDF for NP0009366 (Bulgarialactone B)

PDB for NP0009366 (Bulgarialactone B)

3D PDB for NP0009366 (Bulgarialactone B)

SMILES for NP0009366 (Bulgarialactone B)

INCHI for NP0009366 (Bulgarialactone B)

Structure for NP0009366 (Bulgarialactone B)

3D Structure for NP0009366 (Bulgarialactone B)