NP-MRD: Showing NP-Card for pyrenochone B (NP0332395)

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Record Information

Version

2.0

Created at

2024-01-22 04:01:21 UTC

Updated at

2024-09-03 04:19:03 UTC

NP-MRD ID

NP0332395

Natural Product DOI

https://doi.org/10.57994/1614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pyrenochone B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222404012D          

 40 47  0  0  0  0            999 V2000
    8.8070   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7376   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0226    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770   -1.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -3.5514    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 40  1  0  0  0  0
M  END


  Mrv2104 01222404012D          

 40 47  0  0  0  0            999 V2000
    8.8070   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7376   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0226    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770   -1.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -3.5514    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(CO)CC2C1C1OC3=CC=C(CC4(O)NC(=O)C56C4CC=C(C)C5C4(C)C=C(C)C2C1C4C6=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1/C34H41NO5/c1-16-5-10-23-33(39)14-19-6-8-21(9-7-19)40-28-25-17(2)11-20(15-36)12-22(25)24-18(3)13-32(4)27(26(24)28)30(37)34(23,29(16)32)31(38)35-33/h5-9,13,17,20,22-29,36,39H,10-12,14-15H2,1-4H3,(H,35,38)

> <INCHI_KEY>
KLLCVNIKEFXFHV-UHFFFAOYNA-N

> <FORMULA>
C34H41NO5

> <MOLECULAR_WEIGHT>
543.704

> <EXACT_MASS>
543.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.18944886743103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-hydroxy-13-(hydroxymethyl)-5,7,9,15-tetramethyl-18-oxa-25-azaoctacyclo[15.9.3.2^{19,22}.0^{1,6}.0^{2,24}.0^{7,28}.0^{10,29}.0^{11,16}]hentriaconta-4,8,19,21,30-pentaene-26,27-dione

> <JCHEM_LOGP>
3.6686009536666644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.448977866453367

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.686454553736807

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6385282797957064

> <JCHEM_POLAR_SURFACE_AREA>
95.85999999999999

> <JCHEM_REFRACTIVITY>
152.7706

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
24-hydroxy-13-(hydroxymethyl)-5,7,9,15-tetramethyl-18-oxa-25-azaoctacyclo[15.9.3.2^{19,22}.0^{1,6}.0^{2,24}.0^{7,28}.0^{10,29}.0^{11,16}]hentriaconta-4,8,19,21,30-pentaene-26,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-24         0                                  
HETATM    1  C   UNK     0      16.440  -3.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.310  -2.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.574  -1.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.445   0.369   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.709   1.249   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.103   0.594   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.051   1.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.787   0.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.916  -1.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.502  -2.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.584  -3.732   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.719  -5.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.656  -4.051   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161  -4.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.443  -5.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.801  -5.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.003  -3.787   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.754  -2.887   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.458  -4.025   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.190  -2.738   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.730  -2.698   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.351  -1.423   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.870  -2.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.611  -1.150   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.753   0.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.160   1.046   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.272   2.582   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.474   0.188   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.039   0.682   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.126   1.922   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.940   1.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.504   1.934   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.308   3.248   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.267   0.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.472  -0.793   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.896  -0.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.911  -1.721   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.382  -2.176   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.562  -6.906   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.125  -6.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28   37                                             
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    8   35                                                  
CONECT   35   34   10   36                                                  
CONECT   36   35   29   37                                                  
CONECT   37   36   22   38                                                  
CONECT   38   37                                                            
CONECT   39   15   40                                                       
CONECT   40   39   12                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₅

Average Mass

543.7040 Da

Monoisotopic Mass

543.29847 Da

IUPAC Name

24-hydroxy-13-(hydroxymethyl)-5,7,9,15-tetramethyl-18-oxa-25-azaoctacyclo[15.9.3.2^{19,22}.0^{1,6}.0^{2,24}.0^{7,28}.0^{10,29}.0^{11,16}]hentriaconta-4,8,19,21,30-pentaene-26,27-dione

Traditional Name

24-hydroxy-13-(hydroxymethyl)-5,7,9,15-tetramethyl-18-oxa-25-azaoctacyclo[15.9.3.2^{19,22}.0^{1,6}.0^{2,24}.0^{7,28}.0^{10,29}.0^{11,16}]hentriaconta-4,8,19,21,30-pentaene-26,27-dione

CAS Registry Number

Not Available

SMILES

CC1CC(CO)CC2C1C1OC3=CC=C(CC4(O)NC(=O)C56C4CC=C(C)C5C4(C)C=C(C)C2C1C4C6=O)C=C3

InChI Identifier

InChI=1/C34H41NO5/c1-16-5-10-23-33(39)14-19-6-8-21(9-7-19)40-28-25-17(2)11-20(15-36)12-22(25)24-18(3)13-32(4)27(26(24)28)30(37)34(23,29(16)32)31(38)35-33/h5-9,13,17,20,22-29,36,39H,10-12,14-15H2,1-4H3,(H,35,38)

InChI Key

KLLCVNIKEFXFHV-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		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	3.67	ChemAxon
pKa (Strongest Acidic)	10.69	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	152.77 m³·mol⁻¹	ChemAxon
Polarizability	60.19 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 pyrenochone B (NP0332395)

MOL for NP0332395 (pyrenochone B)

3D MOL for NP0332395 (pyrenochone B)

3D SDF for NP0332395 (pyrenochone B)

3D-SDF for NP0332395 (pyrenochone B)

PDB for NP0332395 (pyrenochone B)

3D PDB for NP0332395 (pyrenochone B)

SMILES for NP0332395 (pyrenochone B)

INCHI for NP0332395 (pyrenochone B)

Structure for NP0332395 (pyrenochone B)

3D Structure for NP0332395 (pyrenochone B)